Structure of PDB 3vog Chain A Binding Site BS01

Receptor Information

>3vog Chain A (length=362) Species: 5346 (Coprinopsis cinerea)

VPSTGNPFEGYDIYLSPYYAEEVEAAAAMIDDPVLKAKALKVKEIPTFIW
FDVVRKTPDLGRYLADATAIQQRTGRKQLVQIVVYDLPDRDCAAAASNGE
FSLADGGMEKYKDYVDRLASEIRKYPDVRIVAVIEPDSLANMVTNMNVAK
CRGAEAAYKEGVIYALRQLSALGVYSYVDAGHAGWLGWNANLAPSARLFA
QIYKDAGRSAFIRGLATNVSNYNALSATTRDPVTQGNDNYDELRFINALA
PLLRNEGWDAKFIVDQGRSGVQNIRQEWGNWCNVYGAGFGMRPTLNTPSS
AIDAIVWIKPGGEADGTSDTSAPRYDTHCGKSDSHKPAPEAGTWFQEYFV
NLVKNANPPLAA

Ligand information

• Ligand ID: EPE
• InChI: InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)
• InChIKey: JKMHFZQWWAIEOD-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O=S(=O)(O)CCN1CCN(CCO)CC1
  OpenEye OEToolkits 1.5.0: C1CN(CCN1CCO)CCS(=O)(=O)O
  CACTVS 3.341: OCCN1CCN(CC1)CC[S](O)(=O)=O
• Formula: C8 H18 N2 O4 S
• Name: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID;
  HEPES
• ChEMBL: CHEMBL1232545
• DrugBank: DB16872
• ZINC: ZINC000019203136
• PDB chain: 3vog Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3vog Comparison of the structural changes in two cellobiohydrolases, CcCel6A and CcCel6C, from Coprinopsis cinerea - a tweezer-like motion in the structure of CcCel6C
• Resolution: 1.45 Å
• Binding residue (original residue number in PDB): W123 H255 V292 S293 W354
• Binding residue (residue number reindexed from 1): W50 H182 V219 S220 W281
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y158 R163 D164 S170 D210 D388
• Catalytic site (residue number reindexed from 1): Y85 R90 D91 S97 D137 D315
• Enzyme Commision number: 3.2.1.-

Gene Ontology

Molecular Function

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

Biological Process

• GO:0005975 carbohydrate metabolic process
• GO:0030245 cellulose catabolic process

External links

• PDB: RCSB:3vog, PDBe:3vog, PDBj:3vog
• PDBsum: 3vog
• PubMed: 22429290
• UniProt: B7X9Z0