Structure of PDB 2nqg Chain A Binding Site BS02

Receptor Information
>2nqg Chain A (length=322) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAIKYLGQDYENLRARCLQNGVLFQDDAFPPVSHSLGFKELGPNSSKTYG
IKWKRPTELLSNPQFIVDGATRTDICQGALGDCWLLAAIASLTLNETILH
RVVPYGQSFQEGYAGIFHFQLWQFGEWVDVVVDDLLPTKDGKLVFVHSAQ
GNEFWSALLEKAYAKVNGSYEALSGGCTSEAFEDFTGGVTEWYDLQKAPS
DLYQIILKALERGSLLGCSINISDIRDLEAITFKNLVRGHAYSVTDAKQV
TYQGQRVNLIRMRNPWGEVEWKGPWSDNSYEWNKVDPYEREQLRVKMEDG
EFWMSFRDFIREFTKLEICNLT
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 chain2nqg Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2nqg Development of Calpain-specific Inactivators by Screening of Positional Scanning Epoxide Libraries
Resolution2.04 Å
Binding residue
(original residue number in PDB)		E302 D309 M329 D331 E333
Binding residue
(residue number reindexed from 1)		E270 D277 M297 D299 E301
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Q109 C115 H272 N296 W298
Catalytic site (residue number reindexed from 1) Q77 C83 H240 N264 W266
Enzyme Commision number 3.4.22.52: calpain-1.
Gene Ontology
Molecular Function
GO:0004198 calcium-dependent cysteine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:2nqg, PDBe:2nqg, PDBj:2nqg
PDBsum2nqg
PubMed17218315
UniProtP97571|CAN1_RAT Calpain-1 catalytic subunit (Gene Name=Capn1)

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