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
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