Dataset Open Access
Cellulose test input dataset for simulations with Galaxy and BRIDGE
Barnett, Christopher; Naidoo, Kevin; Senapathi, Tharindu
This coordinate and protein structure file dataset is that of cellulase and octaose substrate in vacuo. 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 files includes are:
- cbh1test.crd: the coordinates of the entire system (protein and substrate) in CHARMM coordinate format.
- cbh1test.psf: the CHARMM protein structure file which contains lists of molecular information including atomic masses, all bond pairs, angle triples and so on.
Files
(3.1 MB)
| Name | Size | |
|---|---|---|
|
cbh1test.crd
md5:2e9d8d790ea5af92fbd11fd67554125c |
889.8 kB | Download |
|
cbh1test.psf
md5:ab10d85bc179f54aca8da6dfa604c716 |
2.2 MB | Download |
952
146
views
downloads
| All versions | This version | |
|---|---|---|
| Views | 952 | 964 |
| Downloads | 146 | 146 |
| Data volume | 215.7 MB | 215.7 MB |
| Unique views | 888 | 898 |
| Unique downloads | 92 | 92 |
Indexed in
- Publication date:
- May 29, 2019
- DOI:
-
- Keyword(s):
- cellulase
- License (for files):
- Creative Commons Attribution 4.0 International