Structure of PDB 1vgc Chain C Binding Site BS02

Receptor Information
>1vgc Chain C (length=95) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLV
CKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN
Ligand information
Ligand IDV36
InChIInChI=1S/C10H14BClNO4/c1-7(14)13-10(11(15,16)17)6-8-2-4-9(12)5-3-8/h2-5,10,15-17H,6H2,1H3,(H,13,14)/q-1/t10-/m0/s1
InChIKeyFPCXTDQHLFRWCJ-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH](Cc1ccc(Cl)cc1)[B-](O)(O)O
CACTVS 3.341CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[B-](O)(O)O
OpenEye OEToolkits 1.5.0[B-]([C@H](Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)O
ACDLabs 10.04Clc1ccc(cc1)CC(NC(=O)C)[B-](O)(O)O
OpenEye OEToolkits 1.5.0[B-](C(Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)O
FormulaC10 H14 B Cl N O4
NameL-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID;
L-PARA-CHLORO-1-ACETAMIDO BORONIC ACID
ChEMBL
DrugBankDB08693
ZINCZINC000169748515
PDB chain1vgc Chain C Residue 358 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1vgc Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes.
Resolution1.9 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 score1
Binding affinityPDBbind-CN: -logKd/Ki=5.92,Ki=1.20uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1vgc, PDBe:1vgc, PDBj:1vgc
PDBsum1vgc
PubMed9425066
UniProtP00766|CTRA_BOVIN Chymotrypsinogen A

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