Summary Fragment Hits

Ligand-bound models for Summary

Interpreting 'Ligand confidence'

4 - High Confidence: The expected ligand was easily interpretable from clear density, and subsequent refinement was well-behaved. This ligand can be trusted.
3 - Clear density, unexpected ligand: Density very clearly showed a well-defined ligand, but that ligand was unexpected in that crystal/dataset. The observed ligand was modelled anyway, because its presence could be explained in some way.
2 - Correct ligand, weak density: Though density was weak, it was possible to model the expected ligand, possibly including other circumstantial evidence (e.g. similar ligand in another model).
1 - Low Confidence: The ligand model is to be treated with scepticism, because the evidence (density, identity, pose) were not convincing.

Interpreting 'Model status':

6 - Deposited: The model has been deposited in the PDB.
5 - Deposition ready: The model is fully error-free, in every residue, and is ready for deposition.
4 - CompChem ready: The model is complete and correct in the region of the bound ligand. There may be remaining small errors elsewhere in the structure, but they are far away and unlikely to be relevant to any computational analysis or compound design.

Interpreting 'Ligand validation' spider plots:

Each axis represents one of the values described below; small is better, and large values on any axis implies that further investigation is warranted.

Quality (RSCC) reflects the fit of the atoms to the experimental density, and should typically be greater than 0.7.
Accuracy (RSZD) measures the amount of difference density that is found around these atoms, and should be below 3.
B-factor ratio measures the consistency of the model with surrounding protein, and is calculated from the B factors of respectively the changed atoms and all side-chain atoms within 4Å. Large values (>3) reflect poor evidence for the model, and intermediate values (1.5+) indicate errors in refinement or modelling; for weakly-binding ligands, systematically large ratios may be justifiable.
RMSD compares the positions of all atoms built into event density, with their positions after final refinement, and should be below 1Å.
Precision (RSZO/OCC) measures how clear the density is after refinement. (This is not a quality indicator, but is related to strength of binding but not in a straightforward way.)

Download data

Download all PDB model files

Download all Event Map files

Model Name	Compound SMILES	Compound Structure	Site Name	Ligand Confidence	Model Status	Ligand Validation	Event Map 3D	Comment	PDB Identifier	Resol	Spacegroup	Cell	PDB	MTZ	Event Map
Model Name	Compound SMILES	Compound Structure	Site Name	Ligand Confidence	Model Status	Ligand Validation	Event Map 3D	Comment	PDB Identifier	Resol	Spacegroup	Cell	PDB	MTZ	Event Map
BRD1A-x038_event1	Cc1cc(N)no1		None	2 - Correct ligand, weak density	5 - Deposition ready			None	5PNX	1.47	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x044_event2	N#Cc2cnn(c1ccccc1Cl)c2N		None	4 - High Confidence	5 - Deposition ready			None	5PNY	1.48	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x047_event1	COc2ccc(Cn1cnnn1)cc2		None	4 - High Confidence	5 - Deposition ready			None	5PNZ	1.56	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x049_event1	Cc1cc(NC(C2CC2)=O)on1		None	4 - High Confidence	5 - Deposition ready			None	5PO0	1.46	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x050_event1	Cc1cc(NCc2cccs2)no1		None	4 - High Confidence	5 - Deposition ready			None	5PO1	1.52	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x062_event1	C1C(Nc2ccc(cc12)O)=O		None	4 - High Confidence	5 - Deposition ready			None	5PO2	1.67	P 21 21 21	55 56 101 90 90 90	Save	Save	Save
BRD1A-x066_event1	Cc1cc(NC(c2ccco2)=O)on1		None	4 - High Confidence	5 - Deposition ready			None	5PO3	1.7	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x069_event1	C(c1ccc(cc1)[N+]([O-])=O)SC(N)=N		None	4 - High Confidence	5 - Deposition ready			None	5PO4	1.49	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x080_event1	Cn1cc(c2ccccn2)c(n1)n1cccc1		None	4 - High Confidence	5 - Deposition ready			None	5PO5	1.44	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x081_event1	c1cc(ccc1c1cn[nH]c1N)[Br]		None	4 - High Confidence	5 - Deposition ready			None	5PO6	1.61	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x082_event1	CNc1cc2c(cc1[N+](O)=O)N(C)C(N2C)=O		None	4 - High Confidence	5 - Deposition ready			None	5PO7	1.5	P 2 2 2	55 55 101 90 90 90	Save	Save	Save
BRD1A-x082_event2	CNc1cc2c(cc1[N+](O)=O)N(C)C(N2C)=O		None	4 - High Confidence	5 - Deposition ready			None	5PO7	1.5	P 2 2 2	55 55 101 90 90 90	Save	Save	Save
BRD1A-x083_event1	CN1C(CCc2cc(ccc12)N)=O		None	4 - High Confidence	5 - Deposition ready			None	5PO8	1.5	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x083_event2	CN1C(CCc2cc(ccc12)N)=O		None	4 - High Confidence	5 - Deposition ready			None	5PO8	1.5	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x083_event3	CN1C(CCc2cc(ccc12)N)=O		None	4 - High Confidence	5 - Deposition ready			None	5PO8	1.5	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x084_event1	Cn1c(c(c2ccccc2)c(C(F)(F)F)n1)N		None	4 - High Confidence	5 - Deposition ready			None	5PO9	2.12	P 2 2 2	54 56 100 90 90 90	Save	Save	Save
BRD1A-x084_event2	Cn1c(c(c2ccccc2)c(C(F)(F)F)n1)N		None	4 - High Confidence	5 - Deposition ready			None	5PO9	2.12	P 2 2 2	54 56 100 90 90 90	Save	Save	Save
BRD1A-x092_event1	c1ccnc(c1)c1c[nH]nc1n1cccc1		None	4 - High Confidence	5 - Deposition ready			None	5POA	1.62	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x093_event1	CN1C(N(C)c2cc(ccc12)N)=O		None	4 - High Confidence	5 - Deposition ready			None	5POB	1.78	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x093_event2	CN1C(N(C)c2cc(ccc12)N)=O		None	4 - High Confidence	5 - Deposition ready			None	5POB	1.78	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x097_event1	CN1C(C=Cc2cc(c(cc12)[Br])[N+](O)=O)=O		None	4 - High Confidence	5 - Deposition ready			None	5POC	1.48	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x098_event1	CN1C(C=Cc2cc(ccc12)N)=O		None	4 - High Confidence	5 - Deposition ready			None	5POD	1.56	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x098_event2	CN1C(C=Cc2cc(ccc12)N)=O		None	4 - High Confidence	5 - Deposition ready			None	5POD	1.56	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x099_event1	CN1C(C=Cc2cc(ccc12)N)=O		None	4 - High Confidence	5 - Deposition ready			None	5POE	1.52	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x099_event2	CN1C(C=Cc2cc(ccc12)N)=O		None	4 - High Confidence	5 - Deposition ready			None	5POE	1.52	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x136_event1	CC(NC1CCN(CC1)Cc1ccccc1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POF	2.27	P 2 2 2	55 56 102 90 90 90	Save	Save	Save
BRD1A-x136_event2	CC(NC1CCN(CC1)Cc1ccccc1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POF	2.27	P 2 2 2	55 56 102 90 90 90	Save	Save	Save
BRD1A-x160_event1	CNC(c1cc2cccnc2s1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POG	1.77	P 2 2 2	56 56 101 90 90 90	Save	Save	Save
BRD1A-x160_event2	CNC(c1cc2cccnc2s1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POG	1.77	P 2 2 2	56 56 101 90 90 90	Save	Save	Save
BRD1A-x167_event1	CC(NCCNc1ccccc1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POH	1.61	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x167_event2	CC(NCCNc1ccccc1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POH	1.61	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x186_event1	CNC(c1ncccn1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POI	2.36	P 2 2 2	56 56 101 90 90 90	Save	Save	Save
BRD1A-x186_event2	CNC(c1ncccn1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POI	2.36	P 2 2 2	56 56 101 90 90 90	Save	Save	Save
BRD1A-x223_event1	CC(NC1CCN(CC1)Cc1ccccc1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POJ	1.62	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x223_event2	CC(NC1CCN(CC1)Cc1ccccc1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POJ	1.62	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x225_event2	CC(N1CCN(CC1)c1ccccc1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POK	1.56	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x237_event2	CC(N1CCc2cc(c(cc2C1)OC)OC)=O		None	4 - High Confidence	5 - Deposition ready			None	5POL	1.62	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x242_event1	CNC(c1cc2ccccc2nc1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POM	1.54	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x242_event2	CNC(c1cc2ccccc2nc1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POM	1.54	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x249_event1	CC(N1CCN(CC1)c1ccccn1)=O		None	4 - High Confidence	5 - Deposition ready			None	5PON	1.52	P 2 2 2	56 56 101 90 90 90	Save	Save	Save
BRD1A-x249_event2	CC(N1CCN(CC1)c1ccccn1)=O		None	4 - High Confidence	5 - Deposition ready			None	5PON	1.52	P 2 2 2	56 56 101 90 90 90	Save	Save	Save
BRD1A-x258_event1	CC(N1CCN(CC1)c1ccc(C#N)cn1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POO	1.5	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x258_event2	CC(N1CCN(CC1)c1ccc(C#N)cn1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POO	1.5	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x261_event1	CC(N1CCN(CC1)c1ccncc1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POP	1.58	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x261_event2	CC(N1CCN(CC1)c1ccncc1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POP	1.58	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x270_event1	CC(N1CCN(CC1)[S+](C)([O-])=O)=O		None	4 - High Confidence	5 - Deposition ready			None	5POQ	1.97	P 21 21 21	56 56 101 90 90 90	Save	Save	Save
BRD1A-x270_event2	CC(N1CCN(CC1)[S+](C)([O-])=O)=O		None	4 - High Confidence	5 - Deposition ready			None	5POQ	1.97	P 21 21 21	56 56 101 90 90 90	Save	Save	Save
BRD1A-x271_event1	CC(N1CCNC(C1)=O)=O		None	4 - High Confidence	5 - Deposition ready			None	5POR	1.58	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x271_event2	CC(N1CCNC(C1)=O)=O		None	4 - High Confidence	5 - Deposition ready			None	5POR	1.58	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x274_event1	CC(NCc1ccc(cc1)OC)=O		None	4 - High Confidence	5 - Deposition ready			None	5POS	1.75	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x274_event2	CC(NCc1ccc(cc1)OC)=O		None	4 - High Confidence	5 - Deposition ready			None	5POS	1.75	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x276_event1	CC(NCc1cccc(c1)[Cl])=O		None	4 - High Confidence	5 - Deposition ready			None	5POT	1.63	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x284_event1	CNC(NC1CCN(CC1)Cc1ccccc1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POU	1.43	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x292_event1	CNC(c1cc2cccnc2s1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POV	1.57	P 21 21 21	56 56 101 90 90 90	Save	Save	Save
BRD1A-x292_event2	CNC(c1cc2cccnc2s1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POV	1.57	P 21 21 21	56 56 101 90 90 90	Save	Save	Save
BRD1A-x295_event1	CC(NCc1ccccn1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POW	1.77	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x295_event2	CC(NCc1ccccn1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POW	1.77	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x298_event1	CCOC(C1CCc2c(C1)cn[nH]2)=O		None	4 - High Confidence	5 - Deposition ready			None	5POX	1.75	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x310_event1	CC(NCCNc1ccccc1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POY	1.76	P 2 2 2	56 56 101 90 90 90	Save	Save	Save
BRD1A-x310_event2	CC(NCCNc1ccccc1)=O		None	4 - High Confidence	5 - Deposition ready			None	5POY	1.76	P 2 2 2	56 56 101 90 90 90	Save	Save	Save
BRD1A-x325_event1	C[S+](NCC1CC(N(C1)C1CCCC1)=O)([O-])=O		None	4 - High Confidence	5 - Deposition ready			None	5POZ	1.5	P 2 2 2	55 56 101 90 90 90	Save	Save	Save
BRD1A-x334_event2	CNC(c1cccnc1N)=O		None	4 - High Confidence	5 - Deposition ready			None	5PP0	1.61	P 21 21 21	55 56 101 90 90 90	Save	Save	Save