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BioLiP

Structure of PDB 4okh Chain C Binding Site BS02

Receptor Information
>4okh Chain C (length=147) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMEICADELKKVLNTVVHGFTLESCRSMIALMDTDGSGKLNLQEFHHLWN
KIKAWQKIFKHYDTDQSGTINSYEMRNAVNDAGFHLNNQLYDIITMRYAD
KHMNIDFDSFICCFVRLEGMFRAFHAFDKDGDGIIKLNVLEWLQLTM
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 chain4okh Chain C Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4okh Crystal structure of calpain-3 penta-EF-hand (PEF) domain - a homodimerized PEF family member with calcium bound at the fifth EF-hand.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		D735 D737 S739 T741
Binding residue
(residue number reindexed from 1)		D63 D65 S67 T69
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) F717 G740 I742
Catalytic site (residue number reindexed from 1) F45 G68 I70
Enzyme Commision number 3.4.22.54: calpain-3.
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding

View graph for
Molecular Function
External links
PDB RCSB:4okh, PDBe:4okh, PDBj:4okh
PDBsum4okh
PubMed24846670
UniProtP20807|CAN3_HUMAN Calpain-3 (Gene Name=CAPN3)

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