Structure of PDB 2vgc Chain C Binding Site BS02
Receptor Information
>2vgc Chain C (length=95) Species:
9913
(Bos taurus) [
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TPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLV
CKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN
Ligand information
Ligand ID
V35
InChI
InChI=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-/m1/s1
InChIKey
FPCXTDQHLFRWCJ-SNVBAGLBSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
[B-]([C@@H](Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)O
CACTVS 3.341
CC(=O)N[CH](Cc1ccc(Cl)cc1)[B-](O)(O)O
CACTVS 3.341
CC(=O)N[C@H](Cc1ccc(Cl)cc1)[B-](O)(O)O
ACDLabs 10.04
Clc1ccc(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
Formula
C10 H14 B Cl N O4
Name
D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID;
D-PARA-CHLORO-1-ACETAMIDO BORONIC ACID
ChEMBL
DrugBank
DB08692
ZINC
ZINC000169748514
PDB chain
2vgc Chain C Residue 358 [
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Receptor-Ligand Complex Structure
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PDB
2vgc
Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes.
Resolution
1.8 Å
Binding residue
(original residue number in PDB)
S195 S214 W215 G216 S217
Binding residue
(residue number reindexed from 1)
S45 S64 W65 G66 S67
Annotation score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=5.24,Ki=5.76uM
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
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:2vgc
,
PDBe:2vgc
,
PDBj:2vgc
PDBsum
2vgc
PubMed
9425066
UniProt
P00766
|CTRA_BOVIN Chymotrypsinogen A
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