Structure of PDB 3vgc Chain C Binding Site BS02
Receptor Information
>3vgc Chain C (length=95) Species:
9913
(Bos taurus) [
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TPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLV
CKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN
Ligand information
Ligand ID
SRB
InChI
InChI=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-/m0/s1
InChIKey
XDFLCBUAVBYWFW-AWEZNQCLSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
[B-](C(Cc1cccc2c1cccc2)NC(=O)C)(O)(O)O
OpenEye OEToolkits 1.5.0
[B-]([C@H](Cc1cccc2c1cccc2)NC(=O)C)(O)(O)O
CACTVS 3.341
CC(=O)N[C@@H](Cc1cccc2ccccc12)[B-](O)(O)O
CACTVS 3.341
CC(=O)N[CH](Cc1cccc2ccccc12)[B-](O)(O)O
ACDLabs 10.04
O=C(NC([B-](O)(O)O)Cc2cccc1ccccc12)C
Formula
C14 H17 B N O4
Name
L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID
ChEMBL
DrugBank
DB08565
ZINC
ZINC000169748510
PDB chain
3vgc Chain C Residue 358 [
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Receptor-Ligand Complex Structure
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PDB
3vgc
Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes.
Resolution
1.67 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 score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=5.51,Ki=3.11uM
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:3vgc
,
PDBe:3vgc
,
PDBj:3vgc
PDBsum
3vgc
PubMed
9425066
UniProt
P00766
|CTRA_BOVIN Chymotrypsinogen A
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