Structure of PDB 7gch Chain G Binding Site BS01

Receptor Information

>7gch Chain G (length=95) Species: 9913 (Bos taurus)

TPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLV
CKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN

Ligand information

• Ligand ID: LPF
• InChI: InChI=1S/C18H23F3N2O3/c1-11(2)9-15(22-12(3)24)17(26)23-14(16(25)18(19,20)21)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,22,24)(H,23,26)/t14-,15-/m0/s1
• InChIKey: MZNXJCZDQRNGRC-GJZGRUSLSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F)NC(=O)C
  CACTVS 3.341: CC(C)C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)C(=O)C(F)(F)F
  ACDLabs 10.04: FC(F)(F)C(=O)C(NC(=O)C(NC(=O)C)CC(C)C)Cc1ccccc1
  CACTVS 3.341: CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
  OpenEye OEToolkits 1.5.0: CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F)NC(=O)C
• Formula: C18 H23 F3 N2 O3
• Name: 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)
• DrugBank: DB08119
• PDB chain: 7gch Chain G Residue 246

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7gch Structure of chymotrypsin-trifluoromethyl ketone inhibitor complexes: comparison of slowly and rapidly equilibrating inhibitors.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): S190 C191 M192 G193 D194 S195 S214 W215 G216
• Binding residue (residue number reindexed from 1): S40 C41 M42 G43 D44 S45 S64 W65 G66
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.70,Ki=2uM

Enzymatic activity

• Catalytic site (original residue number in PDB): G193 S195 G196
• Catalytic site (residue number reindexed from 1): G43 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:7gch, PDBe:7gch, PDBj:7gch
• PDBsum: 7gch
• PubMed: 2271520
• UniProt: P00766|CTRA_BOVIN Chymotrypsinogen A