Structure of PDB 1kdq Chain A Binding Site BS01

Receptor Information
>1kdq Chain A (length=130) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VNGEDAIPGSWPWQVSLQDKTGFHFCGGSLISEDWVVTAAHCGVKTSDVV
VAGEFDQGSDEENIQVLKIAQVFKNPKFNMFTVRNDITLLKLATPAQFSE
TVSAVSLPNVDDDFPPGTVCATTGWGKTKY
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain1kdq Chain A Residue 246 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kdq Three Dimensional Structures of S189D Chymotrypsin and D189S Trypsin Mutants: The Effect of Polarity at Site 189 on a Protease-specific Stabilization of the Substrate-binding Site
Resolution2.55 Å
Binding residue
(original residue number in PDB)		E70 D72 S75 D76 E78
Binding residue
(residue number reindexed from 1)		E54 D56 S59 D60 E62
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H57 T98 D102
Catalytic site (residue number reindexed from 1) H41 T82 D86
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:1kdq, PDBe:1kdq, PDBj:1kdq
PDBsum1kdq
PubMed12927546
UniProtP07338|CTRB1_RAT Chymotrypsinogen B (Gene Name=Ctrb1)

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