Figure File Name: 10.1016_j.jsbmb.2019.03.011_Figure 6 B Technique/Assay: Number 19 = Docking calculation KB =Examiner, full name recorded by research group Software version for data generation: GOLD version 5.2 software (Cambridge Crystallographic Data Centre, Cambridge, UK) for docking calculations and LigandScout 3.12 (inte:ligand GmbH, Vienna, Austria) to analyze docking solutions Information regarding all further meta-data: 1) related experimetal protocols 2) 3D structure of 7k25OHC used for docking 3) 3D structure of 7b25OHC used for docking 4) 3D structure of 7a25OHC used for docking 5) 2BEL redocking 6) data analysis - best docking poses 7) crystal structure PDB entry 2BEL 1) related experimetal protocols Docking of oxysterols into the ligand binding pocket of human 11b-HSD1 (PDB entry 2BEL) Docking was performed using the GOLD version 5.2 software (Cambridge Crystallographic Data Centre, Cambridge, UK). This program applies a genetic algorithm for the identification of accurate docking poses for small molecules into the binding pocket of a protein. Interactions, found by the docking solutions, between the ligand and the residues of the binding pockets were evaluated using LigandScout 3.12 (inte:ligand GmbH, Vienna, Austria). This program automatically analyses the observed interaction pattern between the docked ligand and the protein, based on the chemical functionalities, the geometric distances and the angles between neighboring structures. The crystal structure with the Protein Data Bank (PDB) entry 2BEL [DOI: https://doi.org/10.2210/pdb2bel/pdb] was chosen for the for the human enzyme. First, the co-crystallized ligand carbenoxolone was deleted from the binding site and re-docked into the ligand binding site to investigate whether GOLD could restore the original binding orientation and therefore validate the docking settings (RMSD value of 0.563). The binding site was centered on the hydroxyl group of Tyr183 (x 3.08; y 19.19; z 13.65) and surrounded by a 9 angstroem sphere. CHEMPLP was selected as scoring function. 2) Fragment Chem3D Core 14.008211812003D 74 77 0 0 0 0 0 0 0 0999 V2000 -4.7473 -0.5632 1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8016 0.1212 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3553 1.4641 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9425 1.5150 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9255 0.4867 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3450 0.0523 1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6105 2.5368 -1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 2.7678 -1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1353 1.7895 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 1.1742 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 2.4469 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3658 1.4448 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 0.9295 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3815 0.2760 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8319 3.1284 -2.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 3.1654 -2.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 2.3875 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1987 -0.7441 -0.4929 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 -0.7425 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 1.0208 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5032 0.2572 -1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 3.7169 -2.6052 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 3.2303 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 1.7704 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5298 3.1201 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3641 1.1921 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1052 2.8234 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -0.3349 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7276 -0.8886 1.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6645 -2.4248 2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5861 2.0188 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 -2.9662 1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9742 -2.7335 3.3711 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6995 -3.1213 1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 -0.5050 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6882 -1.6325 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7074 0.2865 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0644 1.7669 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4118 2.2108 0.7918 H 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 6.1107 2.3965 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0041 3.1834 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0419 3.6856 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6158 -0.7847 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3524 -0.6090 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6982 -0.5367 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9857 -0.4557 2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 -4.0361 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9683 -2.8320 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 -2.4728 2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9530 -3.7006 3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7074 -2.7493 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -4.1993 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4932 -2.9780 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 1 6 1 0 1 35 1 0 1 36 1 0 3 2 1 0 2 18 1 0 2 37 1 0 4 3 1 0 3 38 1 0 3 39 1 0 4 5 1 0 7 4 2 0 6 5 1 0 5 10 1 0 5 19 1 0 6 40 1 0 6 41 1 0 8 7 1 0 7 42 1 0 9 8 1 0 8 22 2 0 9 10 1 0 11 9 1 0 9 20 1 0 10 14 1 0 10 31 1 0 11 12 1 0 15 11 1 0 11 23 1 0 13 12 1 0 17 12 1 0 12 21 1 0 14 13 1 0 13 43 1 0 13 44 1 0 14 45 1 0 14 46 1 0 16 15 1 0 15 47 1 0 15 48 1 0 17 16 1 0 16 49 1 0 16 50 1 0 17 24 1 0 17 25 1 0 18 51 1 0 19 52 1 0 19 53 1 0 19 54 1 0 21 55 1 0 21 56 1 0 21 57 1 0 24 26 1 0 24 27 1 0 24 58 1 0 26 28 1 0 26 59 1 0 26 60 1 0 27 61 1 0 27 62 1 0 27 63 1 0 28 29 1 0 28 64 1 0 28 65 1 0 29 30 1 0 29 66 1 0 29 67 1 0 30 32 1 0 30 33 1 0 30 34 1 0 32 68 1 0 32 69 1 0 32 70 1 0 33 71 1 0 34 72 1 0 34 73 1 0 34 74 1 0 M END $$$$ 3) Fragment Chem3D Core 14.008211811413D 76 79 0 0 0 0 0 0 0 0999 V2000 -4.6632 -0.4579 1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7144 0.0484 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3179 1.3093 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8627 1.4395 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 0.5098 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2985 0.2305 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 2.4535 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 2.8193 -1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 1.8149 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 1.2176 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 2.4647 -1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4663 1.4709 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 0.9619 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 0.3207 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 3.1590 -2.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4266 3.2175 -2.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7009 2.4238 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0575 -0.9886 -0.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7579 -0.8118 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 1.0154 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6021 0.2884 -1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 2.9282 -3.1703 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 3.2419 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 1.8199 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6218 3.1475 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 1.2118 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1921 2.8947 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5848 -0.3169 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7761 -0.9077 1.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6280 -2.4410 2.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4964 2.0702 0.8046 H 0 0 0 0 0 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0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 -1.5843 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 -1.2267 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2609 -0.6854 -1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 -0.3009 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 0.6158 -2.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 -0.4084 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 3.4128 -3.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 1.0509 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4291 1.6012 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 1.5200 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2029 2.4778 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 3.2818 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1206 3.7372 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -0.7405 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4294 -0.5974 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -0.6164 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0590 -0.4506 2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 -3.9655 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 -2.7225 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 -2.3751 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 -3.7645 3.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6415 -2.8658 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5706 -4.2558 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -2.9915 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 1 6 1 0 1 35 1 0 1 36 1 0 3 2 1 0 2 18 1 0 2 37 1 0 4 3 1 0 3 38 1 0 3 39 1 0 4 5 1 0 7 4 2 0 6 5 1 0 5 10 1 0 5 19 1 0 6 40 1 0 6 41 1 0 8 7 1 0 7 42 1 0 9 8 1 0 8 22 1 0 8 43 1 0 9 10 1 0 11 9 1 0 9 20 1 0 10 14 1 0 10 31 1 0 11 12 1 0 15 11 1 0 11 23 1 0 13 12 1 0 17 12 1 0 12 21 1 0 14 13 1 0 13 44 1 0 13 45 1 0 14 46 1 0 14 47 1 0 16 15 1 0 15 48 1 0 15 49 1 0 17 16 1 0 16 50 1 0 16 51 1 0 17 24 1 0 17 25 1 0 18 52 1 0 19 53 1 0 19 54 1 0 19 55 1 0 21 56 1 0 21 57 1 0 21 58 1 0 22 59 1 0 24 26 1 0 24 27 1 0 24 60 1 0 26 28 1 0 26 61 1 0 26 62 1 0 27 63 1 0 27 64 1 0 27 65 1 0 28 29 1 0 28 66 1 0 28 67 1 0 29 30 1 0 29 68 1 0 29 69 1 0 30 32 1 0 30 33 1 0 30 34 1 0 32 70 1 0 32 71 1 0 32 72 1 0 33 73 1 0 34 74 1 0 34 75 1 0 34 76 1 0 M END $$$$ 4) Fragment Chem3D Core 14.008211811403D 76 79 0 0 0 0 0 0 0 0999 V2000 -4.6992 -0.6871 1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7374 -0.2289 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3536 1.0127 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 1.1971 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 0.2994 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 0.0372 1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5423 2.2351 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 2.6684 -1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 1.6485 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 1.0221 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 2.2619 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 1.2443 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0932 0.7470 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3086 0.1232 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 2.9425 -2.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 2.9649 -2.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6898 2.1743 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 -1.3030 -0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 -1.0333 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 0.8589 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 0.0558 -1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 3.9103 -1.1057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3088 3.0342 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 1.5428 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 2.9049 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4605 0.9519 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1839 2.5904 -1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 -0.5784 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7841 -1.1431 1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 -2.6764 1.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 1.8607 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 -3.1613 1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 -3.0040 3.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6538 -3.4086 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1035 -0.5304 2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5281 -1.7675 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6796 -0.0150 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9465 1.0336 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6450 1.8897 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 0.9939 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 -0.5561 1.9909 H 0 0 0 0 0 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1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 2.1547 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 2.9597 -2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1401 3.4473 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -1.0018 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -0.8743 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7738 -0.8293 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0707 -0.6844 2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 -4.2286 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 -3.0123 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 -2.6402 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9129 -3.9682 3.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 -3.0780 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6341 -4.4876 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4339 -3.2507 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 1 6 1 0 1 35 1 0 1 36 1 0 3 2 1 0 2 18 1 0 2 37 1 0 4 3 1 0 3 38 1 0 3 39 1 0 4 5 1 0 7 4 2 0 6 5 1 0 5 10 1 0 5 19 1 0 6 40 1 0 6 41 1 0 8 7 1 0 7 42 1 0 9 8 1 0 8 22 1 0 8 43 1 0 9 10 1 0 11 9 1 0 9 20 1 0 10 14 1 0 10 31 1 0 11 12 1 0 15 11 1 0 11 23 1 0 13 12 1 0 17 12 1 0 12 21 1 0 14 13 1 0 13 44 1 0 13 45 1 0 14 46 1 0 14 47 1 0 16 15 1 0 15 48 1 0 15 49 1 0 17 16 1 0 16 50 1 0 16 51 1 0 17 24 1 0 17 25 1 0 18 52 1 0 19 53 1 0 19 54 1 0 19 55 1 0 21 56 1 0 21 57 1 0 21 58 1 0 22 59 1 0 24 26 1 0 24 27 1 0 24 60 1 0 26 28 1 0 26 61 1 0 26 62 1 0 27 63 1 0 27 64 1 0 27 65 1 0 28 29 1 0 28 66 1 0 28 67 1 0 29 30 1 0 29 68 1 0 29 69 1 0 30 32 1 0 30 33 1 0 30 34 1 0 32 70 1 0 32 71 1 0 32 72 1 0 33 73 1 0 34 74 1 0 34 75 1 0 34 76 1 0 M END $$$$ 4) Fragment Chem3D Core 14.008211811403D 76 79 0 0 0 0 0 0 0 0999 V2000 -4.6992 -0.6871 1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7374 -0.2289 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3536 1.0127 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 1.1971 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 0.2994 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 0.0372 1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5423 2.2351 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 2.6684 -1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 1.6485 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 1.0221 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 2.2619 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 1.2443 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0932 0.7470 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3086 0.1232 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 2.9425 -2.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 2.9649 -2.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6898 2.1743 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 -1.3030 -0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 -1.0333 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 0.8589 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 0.0558 -1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 3.9103 -1.1057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3088 3.0342 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 1.5428 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 2.9049 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4605 0.9519 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1839 2.5904 -1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 -0.5784 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7841 -1.1431 1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 -2.6764 1.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 1.8607 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 -3.1613 1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 -3.0040 3.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6538 -3.4086 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1035 -0.5304 2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5281 -1.7675 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6796 -0.0150 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9465 1.0336 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6450 1.8897 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 0.9939 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 -0.5561 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 2.8572 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 2.8571 -2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 -0.0003 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 1.5781 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2791 -0.8355 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 -0.1136 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 3.9549 -2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 2.3806 -3.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 3.9954 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9041 2.5108 -3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3478 -2.0550 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2348 -1.8028 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 -1.4452 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 -0.9198 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6016 -0.5079 -1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 0.3750 -2.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 -0.6606 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6913 4.4876 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1822 0.7589 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4249 1.3398 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 1.2747 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 2.1547 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 2.9597 -2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1401 3.4473 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -1.0018 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -0.8743 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7738 -0.8293 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0707 -0.6844 2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 -4.2286 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 -3.0123 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 -2.6402 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9129 -3.9682 3.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 -3.0780 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6341 -4.4876 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4339 -3.2507 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 1 6 1 0 1 35 1 0 1 36 1 0 3 2 1 0 2 18 1 0 2 37 1 0 4 3 1 0 3 38 1 0 3 39 1 0 4 5 1 0 7 4 2 0 6 5 1 0 5 10 1 0 5 19 1 0 6 40 1 0 6 41 1 0 8 7 1 0 7 42 1 0 9 8 1 0 8 22 1 0 8 43 1 0 9 10 1 0 11 9 1 0 9 20 1 0 10 14 1 0 10 31 1 0 11 12 1 0 15 11 1 0 11 23 1 0 13 12 1 0 17 12 1 0 12 21 1 0 14 13 1 0 13 44 1 0 13 45 1 0 14 46 1 0 14 47 1 0 16 15 1 0 15 48 1 0 15 49 1 0 17 16 1 0 16 50 1 0 16 51 1 0 17 24 1 0 17 25 1 0 18 52 1 0 19 53 1 0 19 54 1 0 19 55 1 0 21 56 1 0 21 57 1 0 21 58 1 0 22 59 1 0 24 26 1 0 24 27 1 0 24 60 1 0 26 28 1 0 26 61 1 0 26 62 1 0 27 63 1 0 27 64 1 0 27 65 1 0 28 29 1 0 28 66 1 0 28 67 1 0 29 30 1 0 29 68 1 0 29 69 1 0 30 32 1 0 30 33 1 0 30 34 1 0 32 70 1 0 32 71 1 0 32 72 1 0 33 73 1 0 34 74 1 0 34 75 1 0 34 76 1 0 M END $$$$ 5) 2BEL) [A] CBO1270 XX ILIB04241910543D 92 96 0 0 1 0 1 V2000 9.9866 27.0512 17.7646 O 0 0 0 0 0 9.4819 27.7727 18.8004 C 0 0 0 0 0 8.5807 27.4018 19.5443 O 0 0 0 0 0 10.0900 29.1542 18.8142 C 0 0 0 0 0 11.4966 29.2279 18.2181 C 0 0 0 0 0 12.5899 28.6990 19.1452 C 0 0 0 0 0 12.2261 27.9488 20.0984 O 0 5 0 0 0 13.7538 29.0970 18.8607 O 0 0 0 0 0 11.5700 28.6942 17.2634 H 0 0 0 0 0 11.7254 30.2730 17.9803 H 0 0 0 0 0 10.0945 29.5024 19.8519 H 0 0 0 0 0 9.4197 29.8011 18.2379 H 0 0 0 0 0 9.4744 25.7282 17.5765 C 0 0 0 0 0 10.5788 24.8481 16.9197 C 0 0 0 0 0 9.9546 23.4733 16.5068 C 0 0 0 0 0 8.5798 23.5153 15.7379 C 0 0 0 0 0 7.9950 22.0509 15.8457 C 0 0 0 0 0 6.5185 21.8438 15.4144 C 0 0 0 0 0 6.1971 22.4610 14.1822 O 0 0 0 0 0 5.2135 22.5135 14.1499 H 0 0 0 0 0 6.1069 20.4072 15.3011 C 0 0 0 0 0 6.8821 19.3373 15.5729 C 0 0 0 0 0 8.3294 19.5053 16.0361 C 0 0 0 0 0 8.9271 20.8696 15.3781 C 0 0 0 0 0 10.4030 21.0781 15.8256 C 0 0 0 0 0 10.9255 22.5110 15.7966 C 0 0 0 0 0 11.1330 22.8142 14.7668 H 0 0 0 0 0 11.8976 22.5076 16.2974 H 0 0 0 0 0 11.0748 20.4514 15.2253 H 0 0 0 0 0 10.5409 20.7350 16.8495 H 0 0 0 0 0 8.9449 20.7636 13.8197 C 0 0 0 0 0 9.3576 21.6522 13.3467 H 0 0 0 0 0 9.5836 19.9481 13.4725 H 0 0 0 0 0 7.9583 20.5977 13.3794 H 0 0 0 0 0 9.2236 18.2810 15.6903 C 0 0 0 0 0 8.5411 16.9188 15.8423 C 0 0 0 0 0 7.2253 16.8348 15.0464 C 0 0 0 0 0 6.2634 17.9531 15.5107 C 0 0 0 0 0 5.5762 17.6566 16.8619 C 0 0 0 0 0 4.8790 16.2889 16.9034 C 0 0 0 0 0 3.7015 16.2896 15.9297 C 0 0 0 0 0 3.1146 15.0842 15.7755 O 0 0 0 0 0 3.4848 14.3581 16.3108 H 0 0 0 0 0 3.2786 17.2817 15.3503 O 0 0 0 0 0 5.9269 15.2120 16.5773 C 0 0 0 0 0 6.5823 15.4390 15.2207 C 0 0 0 0 0 5.8195 15.2847 14.4469 H 0 0 0 0 0 7.3376 14.6615 15.0578 H 0 0 0 0 0 5.4853 14.2093 16.5816 H 0 0 0 0 0 6.7023 15.2006 17.3542 H 0 0 0 0 0 4.2883 16.0779 18.3029 C 0 0 0 0 0 5.0589 16.1331 19.0760 H 0 0 0 0 0 3.5366 16.8418 18.5193 H 0 0 0 0 0 3.7878 15.1082 18.3940 H 0 0 0 0 0 4.8456 18.4467 17.0707 H 0 0 0 0 0 6.2997 17.6987 17.6811 H 0 0 0 0 0 5.4764 17.9983 14.7520 H 0 0 0 0 0 7.5241 16.9874 13.5396 C 0 0 0 0 0 6.6218 16.8315 12.9417 H 0 0 0 0 0 7.9036 17.9797 13.2824 H 0 0 0 0 0 8.2605 16.2424 13.2187 H 0 0 0 0 0 9.2353 16.1397 15.5007 H 0 0 0 0 0 8.3635 16.7122 16.9028 H 0 0 0 0 0 9.6041 18.3404 14.6699 H 0 0 0 0 0 10.1170 18.2900 16.3280 H 0 0 0 0 0 8.2631 19.5771 17.5977 C 0 0 0 0 0 7.3903 20.1315 17.9618 H 0 0 0 0 0 8.2081 18.5837 18.0512 H 0 0 0 0 0 9.1392 20.0469 18.0398 H 0 0 0 0 0 5.0702 20.2489 15.0138 H 0 0 0 0 0 5.8826 22.3196 16.1700 H 0 0 0 0 0 7.9382 21.9179 16.9360 H 0 0 0 0 0 7.6028 24.4715 16.4713 C 0 0 0 0 0 8.1941 25.8392 16.7569 C 0 0 0 0 0 8.3743 26.4084 15.8390 H 0 0 0 0 0 7.4547 26.4361 17.3044 H 0 0 0 0 0 7.2955 24.0275 17.4264 H 0 0 0 0 0 6.6850 24.6053 15.8855 H 0 0 0 0 0 8.7213 24.0376 14.2918 C 0 0 0 0 0 7.8153 23.9079 13.7009 H 0 0 0 0 0 9.5395 23.5860 13.7368 H 0 0 0 0 0 8.9070 25.1100 14.2647 H 0 0 0 0 0 9.7312 22.9986 17.4772 H 0 0 0 0 0 11.6742 24.6195 18.0011 C 0 0 0 0 0 12.5449 24.0957 17.5969 H 0 0 0 0 0 11.2905 24.0358 18.8463 H 0 0 0 0 0 12.0442 25.5706 18.4014 H 0 0 0 0 0 11.2912 25.5776 15.7664 C 0 0 0 0 0 11.8767 26.4287 16.1340 H 0 0 0 0 0 10.5887 25.9756 15.0404 H 0 0 0 0 0 11.9958 24.9227 15.2440 H 0 0 0 0 0 9.2280 25.2917 18.5517 H 0 0 0 0 0 1 2 1 0 0 0 1 13 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 13 14 1 0 0 0 13 74 1 0 0 0 13 92 1 0 0 0 14 15 1 0 0 0 14 84 1 0 0 0 14 88 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 83 1 0 0 0 16 17 1 0 0 0 16 73 1 0 0 0 16 79 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 72 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 71 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 70 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 66 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 46 1 0 0 0 37 58 1 0 0 0 38 39 1 0 0 0 38 57 1 0 0 0 39 40 1 0 0 0 39 55 1 0 0 0 39 56 1 0 0 0 40 41 1 0 0 0 40 45 1 0 0 0 40 51 1 0 0 0 41 42 1 0 0 0 41 44 2 0 0 0 42 43 1 0 0 0 45 46 1 0 0 0 45 49 1 0 0 0 45 50 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 54 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 58 61 1 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 66 69 1 0 0 0 73 74 1 0 0 0 73 77 1 0 0 0 73 78 1 0 0 0 74 75 1 0 0 0 74 76 1 0 0 0 79 80 1 0 0 0 79 81 1 0 0 0 79 82 1 0 0 0 84 85 1 0 0 0 84 86 1 0 0 0 84 87 1 0 0 0 88 89 1 0 0 0 88 90 1 0 0 0 88 91 1 0 0 0 M END > <# Pos. Ionizables> 0.0 > <# Acceptors> 6.0 > 2BEL-CBO_1270_A > <# Donors> 1.0 > 121.12999 > 570.76654 > <# Atoms> 93.0 > <# Neg. Ionizables> 2.0 $$$$ carbenoxolone|carbenoxolone|sdf|1|dock1 XX ILIB04241910543D 93 97 0 0 1 0 1 V2000 9.4564 27.4674 18.2293 O 0 0 0 0 0 9.1071 26.1299 17.8247 C 0 0 0 0 0 10.3321 25.3672 17.2356 C 0 0 0 0 0 9.8336 23.9499 16.7706 C 0 0 0 0 0 8.5421 23.9028 15.8588 C 0 0 0 0 0 8.0117 22.4170 15.9394 C 0 0 0 0 0 6.5696 22.1450 15.4137 C 0 0 0 0 0 6.2536 22.7973 14.1956 O 0 0 0 0 0 5.2754 22.7302 14.1001 H 0 0 0 0 0 6.2257 20.7005 15.2445 C 0 0 0 0 0 7.0145 19.6602 15.5773 C 0 0 0 0 0 8.4253 19.8800 16.1445 C 0 0 0 0 0 9.0398 21.2811 15.5713 C 0 0 0 0 0 10.4500 21.5734 16.1906 C 0 0 0 0 0 10.9193 23.0287 16.1907 C 0 0 0 0 0 11.8264 23.0756 16.8005 H 0 0 0 0 0 11.2374 23.3257 15.1888 H 0 0 0 0 0 11.2244 20.9727 15.6962 H 0 0 0 0 0 10.4772 21.2649 17.2344 H 0 0 0 0 0 9.2541 21.1920 14.0333 C 0 0 0 0 0 9.7284 22.0869 13.6275 H 0 0 0 0 0 9.9312 20.3733 13.7700 H 0 0 0 0 0 8.3251 21.0365 13.4799 H 0 0 0 0 0 9.3575 18.6800 15.8216 C 0 0 0 0 0 8.8464 17.7935 14.6956 C 0 0 0 0 0 7.4612 17.1769 14.9733 C 0 0 0 0 0 6.4474 18.2513 15.4534 C 0 0 0 0 0 5.7276 17.8877 16.7707 C 0 0 0 0 0 5.1468 16.4674 16.7983 C 0 0 0 0 0 3.9119 16.4024 15.9185 C 0 0 0 0 0 3.3661 15.1726 15.8813 O 0 0 0 0 0 2.5234 15.3073 15.4083 H 0 0 0 0 0 3.3649 17.3308 15.3432 O 0 0 0 0 0 6.2056 15.4252 16.3706 C 0 0 0 0 0 7.5670 16.0344 16.0113 C 0 0 0 0 0 8.0329 16.3996 16.9344 H 0 0 0 0 0 8.2248 15.2386 15.6365 H 0 0 0 0 0 5.8529 14.8288 15.5216 H 0 0 0 0 0 6.3817 14.7027 17.1718 H 0 0 0 0 0 4.6271 16.1911 18.2202 C 0 0 0 0 0 5.4419 16.1983 18.9459 H 0 0 0 0 0 3.8928 16.9440 18.5250 H 0 0 0 0 0 4.1198 15.2233 18.2888 H 0 0 0 0 0 6.4100 17.9882 17.6183 H 0 0 0 0 0 4.9316 18.6177 16.9507 H 0 0 0 0 0 5.6622 18.2961 14.6884 H 0 0 0 0 0 7.0072 16.5716 13.6248 C 0 0 0 0 0 7.7439 15.8460 13.2645 H 0 0 0 0 0 6.0433 16.0625 13.6976 H 0 0 0 0 0 6.9129 17.3468 12.8587 H 0 0 0 0 0 8.8188 18.3800 13.7688 H 0 0 0 0 0 9.5592 16.9848 14.5168 H 0 0 0 0 0 9.5156 18.0540 16.7061 H 0 0 0 0 0 10.3634 19.0211 15.5656 H 0 0 0 0 0 8.2426 19.9203 17.6960 C 0 0 0 0 0 7.3261 20.4410 17.9993 H 0 0 0 0 0 8.1835 18.9156 18.1269 H 0 0 0 0 0 9.0642 20.4053 18.2154 H 0 0 0 0 0 5.2208 20.4982 14.8784 H 0 0 0 0 0 5.8717 22.5527 16.1555 H 0 0 0 0 0 7.8790 22.2869 17.0233 H 0 0 0 0 0 7.4527 24.8214 16.4667 C 0 0 0 0 0 7.9533 26.2074 16.8326 C 0 0 0 0 0 8.2527 26.7767 15.9486 H 0 0 0 0 0 7.1290 26.7834 17.2625 H 0 0 0 0 0 7.0552 24.3576 17.3761 H 0 0 0 0 0 6.6049 24.9225 15.7802 H 0 0 0 0 0 8.8053 24.3813 14.4122 C 0 0 0 0 0 8.6516 25.4572 14.3067 H 0 0 0 0 0 9.8198 24.1863 14.0659 H 0 0 0 0 0 8.1390 23.9266 13.6790 H 0 0 0 0 0 9.5369 23.4725 17.7192 H 0 0 0 0 0 11.0254 26.1583 16.1183 C 0 0 0 0 0 11.9002 25.6271 15.7294 H 0 0 0 0 0 10.3578 26.3394 15.2832 H 0 0 0 0 0 11.3716 27.1357 16.4721 H 0 0 0 0 0 11.3768 25.2215 18.3739 C 0 0 0 0 0 12.3135 24.7790 18.0192 H 0 0 0 0 0 11.6368 26.1952 18.8065 H 0 0 0 0 0 10.9952 24.5916 19.1856 H 0 0 0 0 0 8.7750 25.5787 18.7119 H 0 0 0 0 0 8.6340 28.0349 19.1708 C 0 0 0 0 0 7.6924 27.4704 19.7129 O 0 0 0 0 0 9.0993 29.4500 19.4324 C 0 0 0 0 0 8.0492 30.3359 20.1047 C 0 0 0 0 0 8.0791 31.7359 19.5411 C 0 0 0 0 0 6.8865 32.3518 19.6192 O 0 0 0 0 0 6.9903 33.2456 19.2334 H 0 0 0 0 0 9.0497 32.3008 19.0616 O 0 0 0 0 0 8.2388 30.3970 21.1815 H 0 0 0 0 0 7.0450 29.9247 19.9649 H 0 0 0 0 0 9.3887 29.8738 18.4626 H 0 0 0 0 0 9.9946 29.3949 20.0602 H 0 0 0 0 0 1 2 1 0 0 0 1 82 1 0 0 0 2 3 1 0 0 0 2 63 1 0 0 0 2 81 1 0 0 0 3 4 1 0 0 0 3 73 1 0 0 0 3 77 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 72 1 0 0 0 5 6 1 0 0 0 5 62 1 0 0 0 5 68 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 61 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 60 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 59 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 35 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 29 40 1 0 0 0 30 31 1 0 0 0 30 33 2 0 0 0 31 32 1 0 0 0 34 35 1 0 0 0 34 38 1 0 0 0 34 39 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 50 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 55 58 1 0 0 0 62 63 1 0 0 0 62 66 1 0 0 0 62 67 1 0 0 0 63 64 1 0 0 0 63 65 1 0 0 0 68 69 1 0 0 0 68 70 1 0 0 0 68 71 1 0 0 0 73 74 1 0 0 0 73 75 1 0 0 0 73 76 1 0 0 0 77 78 1 0 0 0 77 79 1 0 0 0 77 80 1 0 0 0 82 83 2 0 0 0 82 84 1 0 0 0 84 85 1 0 0 0 84 92 1 0 0 0 84 93 1 0 0 0 85 86 1 0 0 0 85 90 1 0 0 0 85 91 1 0 0 0 86 87 1 0 0 0 86 89 2 0 0 0 87 88 1 0 0 0 M END > 0 > 0009B5F300000002 > -28.6013 > 2.3580 7.8343 10.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.5963 13.2654 11.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.2937 11.0309 6.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.8405 15.4393 13.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.6010 24.1406 10.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.1975 22.8985 12.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 9.5749 27.8462 13.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.6436 19.9303 14.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.6719 22.2805 7.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 2.0484 16.1497 7.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 4.5846 11.0845 20.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.5044 10.7929 21.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -1.4990 18.0077 14.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6841 17.9423 14.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 0.8727 7.3090 10.7415 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.9477 7.7090 11.9039 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.6869 11.6877 11.9142 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.4218 12.2433 10.5660 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 3.8473 11.5059 7.7873 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.8012 12.4654 6.8731 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -5.1903 17.0248 13.7815 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -3.9497 16.5219 12.8463 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.3658 23.0824 9.8495 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.3673 22.5429 11.0237 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.2514 21.5900 13.4753 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.0489 23.0766 14.1201 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.4830 28.7712 12.5066 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.9336 28.4577 13.1880 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.9239 18.5172 14.3698 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.1987 19.5668 13.3503 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 7.8124 21.2220 7.2493 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 6.5688 20.7218 8.1819 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 0.5809 15.9992 8.0863 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 1.1030 17.4617 7.5813 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.4876 12.0391 21.2330 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 4.7707 11.4754 22.0712 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.1880 9.2187 21.6980 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -4.0325 9.6743 20.3768 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.6839 18.0773 15.8163 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.4134 16.6932 14.9931 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.3834 18.8903 14.6632 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.3023 17.2912 14.3422 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 > 0 > 23 1 -0.43 10 0.06 11 0.14 16 -0.28 17 0.14 2 -0.57 22 0.49 24 0.28 28 -0.14 3 -0.65 31 0.06 37 0.66 38 0.66 39 0.06 4 -0.57 40 0.06 41 0.66 5 -0.57 6 -0.65 67 0.15 7 -0.57 86 0.5 91 0.5 > 0 > <# Matched Features> 12 > 5.2 > 2 5 4 8 9 7 1 6 10 3 > -41.7468 > -13.9924 > 67.5301 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1420 8962 L1 5 0.63 P1 H 7489 15187 L1 4 0.24 L1 H 2 92 P1 1078 0.02 > 2 5 10 > 48.4291 > -28.6013 > 71.256 > 0 > [ 7623 707 706 703 ] final -132.93 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 159.59 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 68.39 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -25.40 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -108.42 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final -83.92 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 77.40 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 153.94 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -102.71 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -104.87 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -106.26 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -53.60 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 123.61 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -149.66 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 636403 > 1.7871 > 9 > -41.7468 > 5 > 1704.58 > 10 15 17530964700332144450 10906281 52 18261116300658441642 11135926 11 18333445452276745446 11991303 11 14692277499853246548 12236239 1 18059851732471158199 12422481 6 18268145358488781255 12539765 74 18202289091520071918 13383665 225 18336562551295214740 13690498 29 16486107644712426151 13782708 43 13551202086727212473 13811026 1 18040434421485489283 14394314 77 18340768157275099337 14849402 71 18409731793921519457 14856354 85 18130222770424862735 15183329 4 18334007311202880621 15276724 80 18260543390248463765 15461852 350 16845279554686111773 1577012 14 18202558467214959547 16112460 7 18333736835711794181 18393751 57 18040434395246759122 20511986 3 18130495345997239939 21033648 144 18259979392803206447 21033648 29 17168418265056846535 21130935 74 18410570648474624435 21298829 104 18412261739937577064 21315759 40 9079117782154499862 21792961 116 13038915430269780882 21792964 463 18337405858990965640 23559900 14 18265040495906101920 23576562 1 14835535048033252033 24771293 8 18410571794786923044 25269216 80 16773499067584794735 394071 54 17894912940873494116 4073 2 18334577961970192083 4093350 32 17704076166591515054 4112364 45 16588597525588677398 4169191 19 18335697247969646861 5028188 123 18130227168597701420 504579 68 15267066938747659826 5080951 261 17023184972761914483 5104073 3 17970903362838028531 5758199 1 18413105069667022274 6086070 43 16916772012078104147 9831232 110 17631176277780256190 > 2BEL|2BEL_protein|mol2 > 170.996 > 0.0000 > 41 > 440.4 > 1.7871 > 126.79 > ALIGN_BY_TOLERANCE_COVER > 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 15 33 34 hydrophobe 3 3 4 37 anion 3 6 7 41 anion 6 11 16 17 18 19 21 rings 6 17 18 29 30 31 32 rings 6 8 10 11 16 22 28 rings 6 8 9 10 12 13 14 rings 6 9 12 15 20 24 26 rings > 1 > 0.0000 > 802.68 23.14 3.16 1.79 8.4 0.24 -0.13 16.9 3.92 0.85 0 -0.2 0.03 -2.68 > -13.9924 > 1 > 66.5900 > 8.4 $$$$ 6) Fragment|7alpha,25-dihydroxycholesterol_3D|sdf|1|dock9 XX ILIB04241911133D 76 79 0 0 1 0 1 V2000 6.4188 16.3733 16.7835 C 0 0 0 0 0 6.9012 15.5140 15.6170 C 0 0 0 0 0 7.9807 14.6885 16.0642 O 0 0 0 0 0 8.0016 13.8747 15.5160 H 0 0 0 0 0 7.3362 16.3623 14.4115 C 0 0 0 0 0 7.4546 17.8499 14.7150 C 0 0 0 0 0 8.0675 18.2607 16.0451 C 0 0 0 0 0 7.9364 19.8190 16.3365 C 0 0 0 0 0 8.1119 20.6591 15.0371 C 0 0 0 0 0 7.0473 20.2440 14.0215 C 0 0 0 0 0 5.7434 20.6015 14.4579 O 0 0 0 0 0 5.6396 21.5681 14.4338 H 0 0 0 0 0 7.0346 18.7591 13.8258 C 0 0 0 0 0 6.6632 18.3980 12.8794 H 0 0 0 0 0 7.2356 20.7277 13.0572 H 0 0 0 0 0 8.0914 22.1571 15.3817 C 0 0 0 0 0 9.2491 22.5560 16.3293 C 0 0 0 0 0 9.0862 24.1070 16.3771 C 0 0 0 0 0 10.3066 24.9807 16.8098 C 0 0 0 0 0 9.9476 26.4917 16.7834 C 0 0 0 0 0 11.1927 27.3758 16.6408 C 0 0 0 0 0 10.8279 28.8641 16.5852 C 0 0 0 0 0 11.9682 29.7579 16.0612 C 0 0 0 0 0 12.2932 29.3177 14.7404 O 0 0 0 0 0 12.9705 29.9181 14.3853 H 0 0 0 0 0 11.4912 31.2112 15.9724 C 0 0 0 0 0 11.2122 31.6050 16.9546 H 0 0 0 0 0 10.6261 31.2970 15.3032 H 0 0 0 0 0 12.2701 31.8560 15.5499 H 0 0 0 0 0 13.2285 29.6648 16.9225 C 0 0 0 0 0 14.0113 30.3308 16.5405 H 0 0 0 0 0 13.0273 29.9325 17.9641 H 0 0 0 0 0 13.6577 28.6578 16.8953 H 0 0 0 0 0 10.5150 29.1965 17.5827 H 0 0 0 0 0 9.9609 28.9852 15.9232 H 0 0 0 0 0 11.7197 27.0798 15.7270 H 0 0 0 0 0 11.8788 27.2094 17.4766 H 0 0 0 0 0 9.3943 26.7633 17.6906 H 0 0 0 0 0 9.2842 26.7150 15.9420 H 0 0 0 0 0 10.8559 24.6356 18.1996 C 0 0 0 0 0 11.1743 23.5965 18.2845 H 0 0 0 0 0 10.1108 24.8330 18.9731 H 0 0 0 0 0 11.7375 25.2392 18.4369 H 0 0 0 0 0 11.1127 24.8165 16.0828 H 0 0 0 0 0 8.6347 24.4530 14.9255 C 0 0 0 0 0 8.2008 23.1522 14.2414 C 0 0 0 0 0 7.2504 23.2814 13.7134 H 0 0 0 0 0 8.9498 22.8418 13.5044 H 0 0 0 0 0 9.4415 24.9130 14.3455 H 0 0 0 0 0 7.8021 25.1662 14.9523 H 0 0 0 0 0 8.2491 24.3474 17.0493 H 0 0 0 0 0 8.9419 21.8367 17.6507 C 0 0 0 0 0 8.8618 20.3136 17.4759 C 0 0 0 0 0 8.5505 19.8572 18.4224 H 0 0 0 0 0 9.8826 19.9812 17.2944 H 0 0 0 0 0 9.7084 22.0644 18.3942 H 0 0 0 0 0 7.9904 22.1910 18.0660 H 0 0 0 0 0 10.6491 22.1674 15.7861 C 0 0 0 0 0 10.7583 21.0993 15.5869 H 0 0 0 0 0 10.8860 22.6880 14.8527 H 0 0 0 0 0 11.4382 22.4125 16.5013 H 0 0 0 0 0 7.1371 22.3702 15.8901 H 0 0 0 0 0 9.0772 20.4200 14.5781 H 0 0 0 0 0 6.9077 19.9991 16.6869 H 0 0 0 0 0 7.4278 17.4506 17.2035 C 0 0 0 0 0 8.2203 16.9767 17.7909 H 0 0 0 0 0 6.9055 18.1177 17.8977 H 0 0 0 0 0 9.5515 17.8849 15.9129 C 0 0 0 0 0 10.0280 18.4771 15.1254 H 0 0 0 0 0 10.1088 18.0532 16.8338 H 0 0 0 0 0 9.6901 16.8273 15.6685 H 0 0 0 0 0 6.5897 16.2201 13.6182 H 0 0 0 0 0 8.2870 15.9936 14.0053 H 0 0 0 0 0 6.0923 14.8354 15.3193 H 0 0 0 0 0 6.2137 15.7390 17.6535 H 0 0 0 0 0 5.4716 16.8565 16.5117 H 0 0 0 0 0 1 2 1 0 0 0 1 65 1 0 0 0 1 75 1 0 0 0 1 76 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 74 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 72 1 0 0 0 5 73 1 0 0 0 6 7 1 0 0 0 6 13 2 0 0 0 7 8 1 0 0 0 7 65 1 0 0 0 7 68 1 0 0 0 8 9 1 0 0 0 8 53 1 0 0 0 8 64 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 63 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 62 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 17 58 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 45 46 1 0 0 0 45 49 1 0 0 0 45 50 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 52 53 1 0 0 0 52 56 1 0 0 0 52 57 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 58 61 1 0 0 0 65 66 1 0 0 0 65 67 1 0 0 0 68 69 1 0 0 0 68 70 1 0 0 0 68 71 1 0 0 0 M END > 48.4199 > 5.0367 > ALIGN_BY_TOLERANCE_COVER > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 0.0000 > -16.3946 > [ 7623 707 706 703 ] final 150.97 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 146.77 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 127.85 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 139.84 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -95.92 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final -120.61 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final -169.48 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 139.91 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -88.04 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -70.36 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -125.85 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -35.86 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 13.52 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -153.55 input 60.00 | X-H torsion > 2BEL|2BEL_protein|mol2 > <# Matched Features> 1 > 1.2804 7.4484 10.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.5105 13.1732 11.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.7742 11.8174 6.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.3073 17.1109 13.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.4812 24.0527 10.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.2603 22.3148 12.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.9266 28.3907 13.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.7230 19.7667 14.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.5024 22.1794 7.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 2.0767 16.6927 7.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 4.3205 11.2188 20.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.6552 10.8299 21.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.5812 18.1962 15.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6852 18.0048 14.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 1.2896 7.4733 11.8139 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 2.6161 7.9333 10.9799 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.7984 11.5739 11.7769 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.3967 12.4499 10.5354 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 3.8257 10.8684 7.1035 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.3390 12.3109 7.6712 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.2785 15.4914 13.2212 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -5.3985 16.3720 14.0190 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.3807 23.2871 9.8412 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.4731 22.4268 10.8913 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.1825 21.8353 14.0114 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.0545 23.4192 13.6355 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.4744 27.8700 13.7964 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 9.5809 28.8106 12.4658 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.7210 18.4902 14.2640 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.3217 19.7586 13.3162 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 7.8014 21.4571 7.1982 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 6.7504 20.5885 8.0968 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 1.0093 15.6638 7.9569 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.6461 17.2503 7.8249 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.5694 12.0863 21.5395 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 4.9549 11.2929 21.8823 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.1137 9.4488 21.8595 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.9548 9.4069 20.4604 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.5283 16.7132 15.1068 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -1.4792 17.8675 14.6234 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.3299 18.8628 14.6412 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.3546 17.2558 14.3522 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 > 5.2 > -30.0238 > -16.6861 > -16.6861 > 5.0367 > 15.35 > 46.4401 > 0.0000 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1128 8663 L1 32 1.00 P1 H 1172 8707 L1 22 0.77 L1 H 18 52 P1 720 0.72 L1 H 22 59 P1 1078 0.02 > 33.7746 > -16.3946 > -30.0238 $$$$ Fragment|7beta,25-dihydroxycholesterol_3D|sdf|1|dock9 XX ILIB04241911133D 76 79 0 0 1 0 1 V2000 6.7865 14.6708 16.6015 C 0 0 0 0 0 5.3410 14.3760 16.1665 C 0 0 0 0 0 5.2717 13.0859 15.5504 O 0 0 0 0 0 4.3834 12.9911 15.1668 H 0 0 0 0 0 4.7638 15.4350 15.2292 C 0 0 0 0 0 5.5215 16.7295 15.3388 C 0 0 0 0 0 7.0106 16.6814 14.9670 C 0 0 0 0 0 7.7663 17.9482 15.5583 C 0 0 0 0 0 6.9671 19.2325 15.2282 C 0 0 0 0 0 5.6171 19.1530 15.9246 C 0 0 0 0 0 4.7944 20.1388 15.3343 O 0 0 0 0 0 4.3973 19.8066 14.5110 H 0 0 0 0 0 4.9319 17.8342 15.8199 C 0 0 0 0 0 3.9058 17.8000 16.1764 H 0 0 0 0 0 5.7417 19.3776 16.9892 H 0 0 0 0 0 7.7226 20.5079 15.6323 C 0 0 0 0 0 9.0972 20.6189 14.9480 C 0 0 0 0 0 9.5320 22.0413 15.4289 C 0 0 0 0 0 10.7071 22.7326 14.6851 C 0 0 0 0 0 10.8875 24.2300 15.0371 C 0 0 0 0 0 11.1337 24.5606 16.5092 C 0 0 0 0 0 11.5036 26.0397 16.7415 C 0 0 0 0 0 10.3728 27.0922 16.6346 C 0 0 0 0 0 9.8871 27.1790 15.2852 O 0 0 0 0 0 9.1221 26.5679 15.2320 H 0 0 0 0 0 9.1998 26.7864 17.5727 C 0 0 0 0 0 8.4559 27.5900 17.5304 H 0 0 0 0 0 9.5300 26.6744 18.6099 H 0 0 0 0 0 8.6703 25.8756 17.2741 H 0 0 0 0 0 10.9448 28.4750 16.9712 C 0 0 0 0 0 11.7447 28.7473 16.2736 H 0 0 0 0 0 10.1757 29.2505 16.8769 H 0 0 0 0 0 11.3445 28.5088 17.9902 H 0 0 0 0 0 12.3037 26.3001 16.0356 H 0 0 0 0 0 11.9462 26.1099 17.7452 H 0 0 0 0 0 11.9758 23.9562 16.8679 H 0 0 0 0 0 10.2751 24.2811 17.1248 H 0 0 0 0 0 10.0092 24.7716 14.6792 H 0 0 0 0 0 11.7340 24.6137 14.4550 H 0 0 0 0 0 12.0262 21.9830 14.8766 C 0 0 0 0 0 12.1695 21.7057 15.9235 H 0 0 0 0 0 12.8817 22.5898 14.5607 H 0 0 0 0 0 12.0524 21.0715 14.2743 H 0 0 0 0 0 10.4942 22.7273 13.6087 H 0 0 0 0 0 8.2169 22.8579 15.3259 C 0 0 0 0 0 7.0637 21.8539 15.3531 C 0 0 0 0 0 6.3337 22.1231 16.1238 H 0 0 0 0 0 6.5466 21.8562 14.3878 H 0 0 0 0 0 8.1629 23.4345 14.3948 H 0 0 0 0 0 8.1320 23.5666 16.1561 H 0 0 0 0 0 9.7956 21.9736 16.4947 H 0 0 0 0 0 9.9086 19.4314 15.4861 C 0 0 0 0 0 9.2500 18.0735 15.1533 C 0 0 0 0 0 9.8151 17.2921 15.6690 H 0 0 0 0 0 9.3745 17.8841 14.0848 H 0 0 0 0 0 10.9207 19.4438 15.0778 H 0 0 0 0 0 10.0192 19.5086 16.5750 H 0 0 0 0 0 9.0304 20.5666 13.4029 C 0 0 0 0 0 8.5484 19.6624 13.0245 H 0 0 0 0 0 8.4798 21.4120 12.9799 H 0 0 0 0 0 10.0364 20.5837 12.9710 H 0 0 0 0 0 7.8758 20.4618 16.7222 H 0 0 0 0 0 6.7783 19.2988 14.1523 H 0 0 0 0 0 7.7680 17.8437 16.6556 H 0 0 0 0 0 7.6161 15.3477 15.5052 C 0 0 0 0 0 7.7232 14.6349 14.6799 H 0 0 0 0 0 8.6308 15.5024 15.8843 H 0 0 0 0 0 7.1227 16.6446 13.4286 C 0 0 0 0 0 6.4286 15.9186 12.9992 H 0 0 0 0 0 6.8987 17.6036 12.9614 H 0 0 0 0 0 8.1243 16.3426 13.1128 H 0 0 0 0 0 3.7011 15.5731 15.4709 H 0 0 0 0 0 4.7695 15.0826 14.1923 H 0 0 0 0 0 4.7032 14.3220 17.0537 H 0 0 0 0 0 7.2888 13.7457 16.9068 H 0 0 0 0 0 6.7736 15.3344 17.4755 H 0 0 0 0 0 1 2 1 0 0 0 1 65 1 0 0 0 1 75 1 0 0 0 1 76 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 74 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 5 72 1 0 0 0 5 73 1 0 0 0 6 7 1 0 0 0 6 13 2 0 0 0 7 8 1 0 0 0 7 65 1 0 0 0 7 68 1 0 0 0 8 9 1 0 0 0 8 53 1 0 0 0 8 64 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 63 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 62 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 17 58 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 45 46 1 0 0 0 45 49 1 0 0 0 45 50 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 52 53 1 0 0 0 52 56 1 0 0 0 52 57 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 58 61 1 0 0 0 65 66 1 0 0 0 65 67 1 0 0 0 68 69 1 0 0 0 68 70 1 0 0 0 68 71 1 0 0 0 M END > 55.5457 > 4.6253 > ALIGN_BY_TOLERANCE_COVER > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 0.0000 > -16.3825 > [ 7623 707 706 703 ] final 72.48 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 164.78 input 60.00 | X-H torsion [ 8367 851 850 847 ] final -141.60 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -76.37 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -94.61 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final -160.73 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final -37.86 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final -119.29 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 80.60 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -5.28 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -123.13 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -23.78 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 64.62 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -178.65 input 60.00 | X-H torsion > 2BEL|2BEL_protein|mol2 > <# Matched Features> 2 > 0.8928 7.3269 11.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.6357 13.2907 11.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.6027 12.4922 7.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -5.3268 15.9918 14.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.4694 24.0412 10.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.2851 21.7785 12.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 9.4240 28.7358 12.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 2.5500 19.9729 13.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 7.4009 20.5572 7.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 1.4067 17.4268 7.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 4.3581 11.1976 20.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.7543 10.8042 21.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -1.9699 18.4869 15.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.5948 18.3990 14.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 2.3974 7.8647 11.6076 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.8986 7.6643 10.0656 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.6444 11.7444 11.9621 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.4246 12.1611 10.5894 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.5735 11.3884 6.1211 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 3.7639 11.1114 7.5119 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.5945 17.2545 13.2809 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -4.0558 15.7358 13.0168 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.3806 23.3086 9.8423 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.4851 22.4169 10.8764 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.1011 22.4084 14.2999 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.1109 23.3862 12.9921 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 10.9261 28.5016 13.1238 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 9.6425 27.8314 13.8786 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 3.7587 19.5060 14.3137 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.4654 18.5351 14.0866 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.2201 21.5460 8.2043 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.4270 22.1332 7.2741 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 1.8991 15.8773 7.5193 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.4310 16.2975 8.0980 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.5528 12.0836 21.4981 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 4.9336 11.3171 21.9134 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.0881 9.6315 21.9327 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.8807 9.2501 20.5568 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.9023 17.1907 15.6485 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -1.7208 17.0972 14.5252 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.0460 18.6018 14.5029 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.7296 17.1198 14.4461 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 > 5.2 > -29.6561 > -17.8218 > -17.8218 > 4.6253 > 27.48 > 55.4686 > 0.0000 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 7489 15187 L1 22 0.20 L1 H 18 52 P1 705 0.30 L1 H 22 59 P1 1172 1.00 L1 H 32 70 P1 1128 0.81 > 40.3408 > -16.3825 > -29.6561 $$$$ 7) 2BEL Structure of human 11-beta-hydroxysteroid dehydrogenase in complex with NADP and carbenoxolone DOI: 10.2210/pdb2BEL/pd Classification: OXIDOREDUCTASE Organism(s): Homo sapiens Expression System: Escherichia coli BL21(DE3) Deposited: 2004-11-25 Released: 2004-12-06 Deposition Author(s): Kavanagh, K., Wu, X., Svensson, S., Elleby, B., von Delft, F., Debreczeni, J.E., Sharma, S., Bray, J., Edwards, A., Arrowsmith, C., Sundstrom, M., Abrahmsen, L., Oppermann, U. >2BEL:A|PDBID|CHAIN|SEQUENCE GSSHHHHHHSSGRENLYFQGHMEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGA ASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNG SIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECAL EIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYGS >2BEL:B|PDBID|CHAIN|SEQUENCE GSSHHHHHHSSGRENLYFQGHMEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGA ASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNG SIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECAL EIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYGS >2BEL:C|PDBID|CHAIN|SEQUENCE GSSHHHHHHSSGRENLYFQGHMEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGA ASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNG SIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECAL EIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYGS >2BEL:D|PDBID|CHAIN|SEQUENCE GSSHHHHHHSSGRENLYFQGHMEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGA ASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNG SIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECAL EIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYGS