Structure of PDB 1kxr Chain A Binding Site BS02

Receptor Information

>1kxr Chain A (length=320) Species: 10116 (Rattus norvegicus)

NAIKYLGQDYENLRARCLQNGVLFQDDAFPPVSHSLGFKELGPNSSKTYG
IKWKRPTELLSNPQFIVDGATRTDICQGALGDSWLLAAIASLTLNETILH
RVVPYGQSFQEGYAGIFHFQLWQFGEWVDVVVDDLLPTKDGKLVFVHSAQ
GNEFWSALLEKAYAKVNGSYEALSGGCTSEAFEDFTGGVTEWYDLQKAPS
DLYQIILKALERGSLLGCSINISDIRDLEAITFKNLVRGHAYSVTDAKQV
TYQGQRVNLIRMRNPWGEVEWKGPWSDNSYEWNKVDPYEREQLRVKMEDG
EFWMSFRDFIREFTKLEICN

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 1kxr Chain A Residue 2

Receptor-Ligand Complex Structure

Structure summary

• 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

External links

• PDB: RCSB:1kxr, PDBe:1kxr, PDBj:1kxr
• PDBsum: 1kxr
• PubMed: 11893336
• UniProt: P97571|CAN1_RAT Calpain-1 catalytic subunit (Gene Name=Capn1)