Structure of PDB 2p8o Chain C Binding Site BS02

Receptor Information

>2p8o Chain C (length=95) Species: 9913 (Bos taurus)

TPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLV
CKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN

Ligand information

• Ligand ID: BVA
• InChI: InChI=1S/C7H6NO2.3H2O.V/c9-7(8-10)6-4-2-1-3-5-6;;;;/h1-5H,(H-,8,9,10);3*1H2;/q-1;;;;+4/p-3
• InChIKey: YGVAPMMGCYHYQY-UHFFFAOYSA-K
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)C2=O[V](ON2)(O)(O)O
  CACTVS 3.385: O[V](O)(O)ONC(=O)c1ccccc1
• Formula: C7 H9 N O5 V
• Name: TRIHYDROXY[(N-HYDROXYBENZAMIDATO)OXO]VANADATE
• PDB chain: 2p8o Chain C Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2p8o Inhibition of chymotrypsin by a complex of ortho-vanadate and benzohydroxamic Acid: structure of the inert complex and its mechanistic interpretation.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): S190 C191 M192 G193 S195 W215 G216
• Binding residue (residue number reindexed from 1): S40 C41 M42 G43 S45 W65 G66
• Annotation score: 1
• Binding affinity: MOAD: Ki=16uM
  PDBbind-CN: -logKd/Ki=4.85,Ki=14uM

Enzymatic activity

• Catalytic site (original residue number in PDB): M192 G193 D194 S195 G196
• Catalytic site (residue number reindexed from 1): M42 G43 D44 S45 G46
• Enzyme Commision number: 3.4.21.1: chymotrypsin.

Gene Ontology

Molecular Function

• GO:0004252 serine-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:2p8o, PDBe:2p8o, PDBj:2p8o
• PDBsum: 2p8o
• PubMed: 17469803
• UniProt: P00766|CTRA_BOVIN Chymotrypsinogen A