Structure of PDB 1k2i Chain 1 Binding Site BS01

Receptor Information
>1k2i Chain 1 (length=236) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CGVPAIQPVLIVNGEEAVPGSWPWQVSLQDKTGFHFCGGSLINENWVVTA
AHCGVTTSDVVVAGEFDQGSSSEKIQKLKIAKVFKNSKYNSLTINNDITL
LKLSTAASFSQTVSAVCLPSASDDFAAGTTCVTTGWGLTRYTPDRLQQAS
LPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLVCKKNGAWTL
VGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN
Ligand information
Ligand IDSN1
InChIInChI=1S/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
InChIKeyHGEFWFBFQKWVMY-DUXPYHPUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1O)O)C=CC(=O)O
CACTVS 3.341OC(=O)C=Cc1ccc(O)cc1O
CACTVS 3.341OC(=O)\C=C\c1ccc(O)cc1O
ACDLabs 10.04O=C(O)/C=C/c1ccc(O)cc1O
OpenEye OEToolkits 1.5.0c1cc(c(cc1O)O)\C=C\C(=O)O
FormulaC9 H8 O4
Name2,4-DIHYDROXY-TRANS CINNAMIC ACID
ChEMBLCHEMBL1235981
DrugBankDB01704
ZINCZINC000002043461
PDB chain1k2i Chain 1 Residue 400 [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]
PDB1k2i Crystal structure of gamma-chymotrypsin in complex with 7-hydroxycoumarin.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S190 C191 M192 S195 W215 G216 S217
Binding residue
(residue number reindexed from 1)		S181 C182 M183 S186 W206 G207 S208
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.11,IC50=0.78mM
Enzymatic activity
Catalytic site (original residue number in PDB) D102
Catalytic site (residue number reindexed from 1) D97
Enzyme Commision number 3.4.21.1: chymotrypsin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
GO:0097655 serpin family protein binding
Biological Process
GO:0006508 proteolysis
GO:0007586 digestion
Cellular Component
GO:0005576 extracellular region
GO:0097180 serine protease inhibitor complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1k2i, PDBe:1k2i, PDBj:1k2i
PDBsum1k2i
PubMed11846564
UniProtP00766|CTRA_BOVIN Chymotrypsinogen A

[Back to BioLiP]