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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