Structure of PDB 4okh Chain B Binding Site BS02

Receptor Information
>4okh Chain B (length=170) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESEEQQQFRNIFKQIAGDDMEICADELKKVLNTVVNTHGFTLESCRSMIA
LMDTDGSGKLNLQEFHHLWNKIKAWQKIFKHYDTDQSGTINSYEMRNAVN
DAGFHLNNQLYDIITMRYADKHMNIDFDSFICCFVRLEGMFRAFHAFDKD
GDGIIKLNVLEWLQLTMYAL
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 B 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)		D705 D707 S709 K711 E716
Binding residue
(residue number reindexed from 1)		D53 D55 S57 K59 E64
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) F717 G740 I742
Catalytic site (residue number reindexed from 1) F65 G88 I90
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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