Structure of PDB 4wq3 Chain B Binding Site BS04

Receptor Information
>4wq3 Chain B (length=173) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEVRQFRRLFAQLAGDDMEVSATELMNILNKVVTRHPDLKTDGFGIDTCR
SMVAVMDSDTTGKLGFEEFKYLWNNIKRWQAIYKQFDTDRSGTICSSELP
GAFEAAGFHLNEHLYNMIIRRYSDESGNMDFDNFISCLVRLDAMFRAFKS
LDKDGTGQIQVNIQEWLQLTMYS
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 chain4wq3 Chain B Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wq3 Conformationally restricted calpain inhibitors.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		D137 D225 D227 N228
Binding residue
(residue number reindexed from 1)		D42 D130 D132 N133
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) F164 G187 I189
Catalytic site (residue number reindexed from 1) F69 G92 I94
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding

View graph for
Molecular Function
External links
PDB RCSB:4wq3, PDBe:4wq3, PDBj:4wq3
PDBsum4wq3
PubMed28757975
UniProtP04632|CPNS1_HUMAN Calpain small subunit 1 (Gene Name=CAPNS1)

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