Structure of PDB 1kxr Chain B Binding Site BS02

Receptor Information

>1kxr Chain B (length=321) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NAIKYLGQDYENLRARCLQNGVLFQDDAFPPVSHSLGFKELGPNSSKTYG
IKWKRPTELLSNPQFIVDGATRTDICQGALGDSWLLAAIASLTLNETILH
RVVPYGQSFQEGYAGIFHFQLWQFGEWVDVVVDDLLPTKDGKLVFVHSAQ
GNEFWSALLEKAYAKVNGSYEALSGGCTSEAFEDFTGGVTEWYDLQKAPS
DLYQIILKALERGSLLGCSINISDIRDLEAITFKNLVRGHAYSVTDAKQV
TYQGQRVNLIRMRNPWGEVEWKGPWSDNSYEWNKVDPYEREQLRVKMEDG
EFWMSFRDFIREFTKLEICNL

Ligand information

Ligand ID

InChI

InChI=1S/Ca/q+2

InChIKey

BHPQYMZQTOCNFJ-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	[Ca++]
ACDLabs 10.04 OpenEye OEToolkits 1.5.0	[Ca+2]

Formula

Name

CALCIUM ION

PDB chain

1kxr Chain B Residue 4 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1kxr A Ca(2+) switch aligns the active site of calpain.
Resolution	2.07 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 score	4

Enzymatic activity

Catalytic site (original residue number in PDB)	Q109 S115 H272 N296 W298
Catalytic site (residue number reindexed from 1)	Q77 S83 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:1kxr, PDBe:1kxr, PDBj:1kxr
PDBsum	1kxr
PubMed	11893336
UniProt	P97571\|CAN1_RAT Calpain-1 catalytic subunit (Gene Name=Capn1)

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