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Structure of PDB 1afq Chain C Binding Site BS02

Receptor Information
>1afq Chain C (length=96) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPL
VCKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN
Ligand information
Ligand ID0FG
InChIInChI=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
InChIKeyBCQKEAUFNXECKN-UXHICEINSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc2ccc(F)cc2
CACTVS 3.370CC(C)C[CH](N)C(=O)N[CH](Cc1ccccc1)C(=O)NCc2ccc(F)cc2
OpenEye OEToolkits 1.7.0CC(C)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc2ccc(cc2)F)N
ACDLabs 12.01Fc1ccc(cc1)CNC(=O)C(NC(=O)C(N)CC(C)C)Cc2ccccc2
OpenEye OEToolkits 1.7.0CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NCc2ccc(cc2)F)N
FormulaC22 H28 F N3 O2
NameD-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide
ChEMBLCHEMBL4446943
DrugBank
ZINC
PDB chain1afq Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1afq X-ray crystal structure of a dipeptide-chymotrypsin complex in an inhibitory interaction.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S190 S195 W215 G216 S218
Binding residue
(residue number reindexed from 1)		S41 S46 W66 G67 S69
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) M192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) M43 G44 D45 S46 G47
Enzyme Commision number 3.4.21.1: chymotrypsin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:1afq, PDBe:1afq, PDBj:1afq
PDBsum1afq
PubMed9692896
UniProtP00766|CTRA_BOVIN Chymotrypsinogen A

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