Structure of PDB 3df0 Chain B Binding Site BS01

Receptor Information
>3df0 Chain B (length=174) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEEERQFRKLFVQLAGDDMEVSATELMNILNKVVTRHPDLKTDGFGIDTC
RSMVAVMDSDTTGKLGFEEFKYLWNNIKKWQGIYKRFDTDRSGTIGSNEL
PGAFEAAGFHLNQHIYSMIIRRYSDETGNMDFDNFISCLVRLDAMFRAFR
SLDKNGTGQIQVNIQEWLQLTMYS
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 chain3df0 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3df0 Concerted multi-pronged attack by calpastatin to occlude the catalytic cleft of heterodimeric calpains.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		A111 D114 E116 E121
Binding residue
(residue number reindexed from 1)		A15 D18 E20 E25
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) F166 G189 I191
Catalytic site (residue number reindexed from 1) F70 G93 I95
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding

View graph for
Molecular Function
External links
PDB RCSB:3df0, PDBe:3df0, PDBj:3df0
PDBsum3df0
PubMed19020622
UniProtQ64537|CPNS1_RAT Calpain small subunit 1 (Gene Name=Capns1)

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