Structure of PDB 4vgc Chain C Binding Site BS02

Receptor Information
>4vgc 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 IDSRD
InChIInChI=1S/C14H17BNO4/c1-10(17)16-14(15(18,19)20)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,14,18-20H,9H2,1H3,(H,16,17)/q-1/t14-/m1/s1
InChIKeyXDFLCBUAVBYWFW-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[B-](C(Cc1cccc2c1cccc2)NC(=O)C)(O)(O)O
CACTVS 3.341CC(=O)N[C@H](Cc1cccc2ccccc12)[B-](O)(O)O
CACTVS 3.341CC(=O)N[CH](Cc1cccc2ccccc12)[B-](O)(O)O
ACDLabs 10.04O=C(NC([B-](O)(O)O)Cc2cccc1ccccc12)C
OpenEye OEToolkits 1.5.0[B-]([C@@H](Cc1cccc2c1cccc2)NC(=O)C)(O)(O)O
FormulaC14 H17 B N O4
NameD-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID
ChEMBL
DrugBankDB08566
ZINCZINC000169748511
PDB chain4vgc 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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PDB4vgc Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S190 M192 S195 V213 S214 W215 G216 S217
Binding residue
(residue number reindexed from 1)		S40 M42 S45 V63 S64 W65 G66 S67
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.90,Ki=0.127uM
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:4vgc, PDBe:4vgc, PDBj:4vgc
PDBsum4vgc
PubMed9425066
UniProtP00766|CTRA_BOVIN Chymotrypsinogen A

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