Dataset Open Access
Barnett, Christopher; Naidoo, Kevin; Senapathi, Tharindu
This coordinate and trajectory dataset is that of cellulase and octaose substrate in water. It has been derived from the 7CEL PDB structure of a fungal cellobiohydrolase.
The original enzyme has been modified to revert the mutation at position 217 and to include disulfide bonds. The octaose substrate is an oligosaccharide consisting of 8 beta 1-4 linked glucose monomers. The enzyme and substrate have been placed in a cubic TIP3P water box containing 0.15 M ions (NaCl).
The files includes are:
Name | Size | |
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cbh1test.dcd
md5:3ada19cc77bf77fe5a0c4d1f1131ba85 |
11.1 MB | Download |
cbh1test.pdb
md5:b402e13ba6984efebd84d0b13d655391 |
4.7 MB | Download |
All versions | This version | |
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Unique downloads | 323 | 323 |