Structure of PDB 3vvg Chain C Binding Site BS01

Receptor Information

>3vvg Chain C (length=377) Species: 70601 (Pyrococcus horikoshii OT3)

QTPTGIYYEVRGDTIYMINVTSGEETPIHLFGVNWFGFETPNHVVHGLWK
RNWEDMLLQIKSLGFNAIRLPFCTESVKPGTQPIGIDYSKNPDLRGLDSL
QIMEKIIKKAGDLGIFVLLDYHRIGCTHIEPLWYTEDFSEEDFINTWIEV
AKRFGKYWNVIGADLKNEPHSVTSPPAAYTDGTGATWGMGNPATDWNLAA
ERIGKAILKVAPHWLIFVEGTQFTNPKTDSSYKWGYNAWWGGNLMAVKDY
PVNLPKNKLVYSPHVYGPDVYNQPYFGPAKGFPDNLPDIWYHHFGYVKLE
LGYSVVIGEFGGKYGHGGDPRDVIWQNKLVDWMIENKFCDFFYWSWNPDS
GDTGGILQDDWTTIWEDKYNNLKRLMD

Ligand information

• Ligand ID: ZGB
• InChI: InChI=1S/C11H14O3/c1-8-7-9(4-6-11(12)13)3-5-10(8)14-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)
• InChIKey: ZATPJYSLVGVGGY-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.370: COc1ccc(CCC(O)=O)cc1C
  OpenEye OEToolkits 1.7.0: Cc1cc(ccc1OC)CCC(=O)O
  ACDLabs 12.01: O=C(O)CCc1ccc(OC)c(c1)C
• Formula: C11 H14 O3
• Name: 3-(4-methoxy-3-methylphenyl)propanoic acid
• ZINC: ZINC000000402356
• PDB chain: 3vvg Chain C Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3vvg The Crystal Structure of Cellulase-Inhibitor Complex.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): I39 M50 F149 W191
• Binding residue (residue number reindexed from 1): I6 M17 F116 W158
• Annotation score: 1

Gene Ontology

Molecular Function

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

Biological Process

• GO:0000272 polysaccharide catabolic process
• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:3vvg, PDBe:3vvg, PDBj:3vvg
• PDBsum: 3vvg
• UniProt: O58925