Structure of PDB 2gmt Chain C Binding Site BS02

Receptor Information
>2gmt 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 IDHIN
InChIInChI=1S/C16H21ClN2O3/c1-11(18-12(2)20)16(22)19-14(15(21)8-9-17)10-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,14-/m0/s1
InChIKeyWABWAIGLGFELMI-FZMZJTMJSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04ClCCC(=O)C(NC(=O)C(NC(=O)C)C)Cc1ccccc1
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)CCCl)NC(=O)C
CACTVS 3.341C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCCl
OpenEye OEToolkits 1.5.0CC(C(=O)NC(Cc1ccccc1)C(=O)CCCl)NC(=O)C
CACTVS 3.341C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)C(=O)CCCl
FormulaC16 H21 Cl N2 O3
Name(2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYLALANYL-CHLOROETHYLKETONE
ChEMBL
DrugBankDB07899
ZINCZINC000008239025
PDB chain2gmt Chain B Residue 247 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2gmt Three-dimensional structure of chymotrypsin inactivated with (2S)-N-acetyl-L-alanyl-L-phenylalanyl alpha-chloroethane: implications for the mechanism of inactivation of serine proteases by chloroketones.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		C191 M192 S195 W215 G216
Binding residue
(residue number reindexed from 1)		C41 M42 S45 W65 G66
Annotation score1
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:2gmt, PDBe:2gmt, PDBj:2gmt
PDBsum2gmt
PubMed7947790
UniProtP00766|CTRA_BOVIN Chymotrypsinogen A

[Back to BioLiP]