Structure of PDB 1afq Chain B Binding Site BS02

Receptor Information

>1afq Chain B (length=131) Species: 9913 (Bos taurus)

IVNGEEAVPGSWPWQVSLQDKTGFHFCGGSLINENWVVTAAHCGVTTSDV
VVAGEFDQGSSSEKIQKLKIAKVFKNSKYNSLTINNDITLLKLSTAASFS
QTVSAVCLPSASDDFAAGTTCVTTGWGLTRY

Ligand information

• Ligand ID: 0FG
• InChI: InChI=1S/C22H28FN3O2/c1-15(2)12-19(24)21(27)26-20(13-16-6-4-3-5-7-16)22(28)25-14-17-8-10-18(23)11-9-17/h3-11,15,19-20H,12-14,24H2,1-2H3,(H,25,28)(H,26,27)/t19-,20+/m1/s1
• InChIKey: BCQKEAUFNXECKN-UXHICEINSA-N
• SMILES:
  CACTVS 3.370: CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc2ccc(F)cc2
  CACTVS 3.370: CC(C)C[CH](N)C(=O)N[CH](Cc1ccccc1)C(=O)NCc2ccc(F)cc2
  OpenEye OEToolkits 1.7.0: CC(C)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc2ccc(cc2)F)N
  ACDLabs 12.01: Fc1ccc(cc1)CNC(=O)C(NC(=O)C(N)CC(C)C)Cc2ccccc2
  OpenEye OEToolkits 1.7.0: CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NCc2ccc(cc2)F)N
• Formula: C22 H28 F N3 O2
• Name: D-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide
• ChEMBL: CHEMBL4446943
• PDB chain: 1afq Chain B Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1afq X-ray crystal structure of a dipeptide-chymotrypsin complex in an inhibitory interaction.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): C122 L123 P124
• Binding residue (residue number reindexed from 1): C107 L108 P109
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H57 D102
• Catalytic site (residue number reindexed from 1): H42 D87
• 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:1afq, PDBe:1afq, PDBj:1afq
• PDBsum: 1afq
• PubMed: 9692896
• UniProt: P00766|CTRA_BOVIN Chymotrypsinogen A