Structure of PDB 1nx1 Chain A Binding Site BS05

Receptor Information
>1nx1 Chain A (length=173) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEVRQFRRLFAQLAGDDMEVSATELMNILNKVVTRHPDLKTDGFGIDTCR
SMVAVMDSDTTGKLGFEEFKYLWNNIKKWQAIYKQFDVDRSGTIGSSELP
GAFEAAGFHLNEHLYSMIIRRYSDEGGNMDFDNFISCLVRLDAMFRAFKS
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 chain1nx1 Chain A Residue 4 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nx1 A structural model for the inhibition of calpain by calpastatin: crystal structures of the native domain VI of calpain and its complexes with calpastatin peptide and a small molecule inhibitor.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D135 D223 D225 N226
Binding residue
(residue number reindexed from 1)		D42 D130 D132 N133
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) F162 G185 I187
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:1nx1, PDBe:1nx1, PDBj:1nx1
PDBsum1nx1
PubMed12684003
UniProtP04574|CPNS1_PIG Calpain small subunit 1 (Gene Name=CAPNS1)

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