Structure of PDB 4phm Chain B Binding Site BS02

Receptor Information
>4phm 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 chain4phm Chain B Residue 302 [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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PDB4phm The structural basis of differential inhibition of human calpain by indole and phenyl alpha-mercaptoacrylic acids.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		A109 D112 E114 E119
Binding residue
(residue number reindexed from 1)		A14 D17 E19 E24
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:4phm, PDBe:4phm, PDBj:4phm
PDBsum4phm
PubMed25086406
UniProtP04632|CPNS1_HUMAN Calpain small subunit 1 (Gene Name=CAPNS1)

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