Dataset Open Access
Cellulose test MD dataset for analysis with Galaxy and BRIDGE
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:
- cbh1test.pdb: the coordinates of the entire system (water, protein and substrate) in PDB format.
- cbh1test.dcd: a short MD trajectory (16 frames) in CHARMM DCD format.
Files
(15.8 MB)
| Name | Size | |
|---|---|---|
|
cbh1test.dcd
md5:3ada19cc77bf77fe5a0c4d1f1131ba85 |
11.1 MB | Download |
|
cbh1test.pdb
md5:b402e13ba6984efebd84d0b13d655391 |
4.7 MB | Download |
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| All versions | This version | |
|---|---|---|
| Views | 5,885 | 5,903 |
| Downloads | 536 | 536 |
| Data volume | 4.4 GB | 4.4 GB |
| Unique views | 5,597 | 5,611 |
| Unique downloads | 323 | 323 |
Indexed in
- Publication date:
- January 11, 2019
- DOI:
-
- Keyword(s):
- cellulase
- License (for files):
- Creative Commons Attribution 4.0 International