Structure of PDB 1afq Chain C Binding Site BS02
Receptor Information
>1afq Chain C (length=96) Species:
9913
(Bos taurus) [
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NTPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPL
VCKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN
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
Software
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
DrugBank
ZINC
PDB chain
1afq Chain C Residue 301 [
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Receptor-Ligand Complex Structure
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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)
S190 S195 W215 G216 S218
Binding residue
(residue number reindexed from 1)
S41 S46 W66 G67 S69
Annotation score
1
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
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:1afq
,
PDBe:1afq
,
PDBj:1afq
PDBsum
1afq
PubMed
9692896
UniProt
P00766
|CTRA_BOVIN Chymotrypsinogen A
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