Structure of PDB 3vhp Chain A Binding Site BS01

Receptor Information

>3vhp Chain A (length=257) Species: 2336 (Thermotoga maritima)

MVLMTKPGTSDFVWNGIPLSMELNLWNIKEYSGSVAMKFDGEKITFDADI
QNLSPKEPERGGVLGYPEFYYGYKPWENHTAEGSKLPVPVSSMKSFSVEV
SFDIHHEPSLPLNFAMETWLTREKYQTEASIGDVEIMVWFYFNNLTPGGE
KIEEFTIPFVLNGESVEGTWELWLAEWGWDYLAFRLKDPVKKGRVKFDVR
HFLDAAGKALSSSARVKDFEDLYFTVWEIGTEFGSPETKSAQFGWKFENF
SIDLEVR

Ligand information

• Ligand ID: BGC
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
• InChIKey: WQZGKKKJIJFFOK-VFUOTHLCSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.370: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
  CACTVS 3.370: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.7.6: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
  ACDLabs 12.01: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: beta-D-glucopyranose;
  beta-D-glucose;
  D-glucose;
  glucose
• ChEMBL: CHEMBL1614854
• DrugBank: DB02379
• ZINC: ZINC000003833800
• PDB chain: 3vhp Chain C Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3vhp Enhanced activity of Thermotoga maritima cellulase 12A by mutating a unique surface loop
• Resolution: 1.93 Å
• Binding residue (original residue number in PDB): W26 Y65 E116 W118 E134 W178 E231
• Binding residue (residue number reindexed from 1): W26 Y66 E117 W119 E135 W179 E232
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.2.1.4: cellulase.

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
• GO:0008810 cellulase activity

Biological Process

• GO:0000272 polysaccharide catabolic process

External links

• PDB: RCSB:3vhp, PDBe:3vhp, PDBj:3vhp
• PDBsum: 3vhp
• PubMed: 22170108
• UniProt: Q60032