Structure of PDB 8gx3 Chain A Binding Site BS03

Receptor Information
>8gx3 Chain A (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENAIKYLGQDYEQLRVRCLQSGTLFRDEAFPPVPQSLGYKDLGPNSSKTY
GIKWKRPTELLSNPQFIVDGATRTDICQGALGDCWLLAAIASLTLNDTLL
HRVVPHGQSFQNGYAGIFHFQLWQFGEWVDVVVDDLLPIKDGKLVFVHSA
EGNEFWSALLEKAYAKVNGSYEALSGGSTSEGFEDFTGGVTEWYELRKAP
SDLYQIILKALERGSLLGCSIDISSVLDMEAITFKKLVKGHAYSVTGAKQ
VNYRGQVVSLIRMRNPWGEVEWTGAWSDSSSEWNNVDPYERDQLRVKMED
GEFWMSFRDFMREFTRLEICNLTPDAL
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 chain8gx3 Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8gx3 The crystal structure of human Calpain-1 protease core in complex with 14c
Resolution1.99 Å
Binding residue
(original residue number in PDB)		E302 D309 M329 D331 E333
Binding residue
(residue number reindexed from 1)		E271 D278 M298 D300 E302
Annotation score4
Enzymatic activity
Enzyme Commision number 3.4.22.52: calpain-1.
Gene Ontology
Molecular Function
GO:0004198 calcium-dependent cysteine-type endopeptidase activity
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0008233 peptidase activity
GO:0008234 cysteine-type peptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
GO:0008284 positive regulation of cell population proliferation
GO:0016241 regulation of macroautophagy
GO:0032801 receptor catabolic process
GO:0050790 regulation of catalytic activity
GO:0060056 mammary gland involution
GO:0097264 self proteolysis
GO:0098989 NMDA selective glutamate receptor signaling pathway
Cellular Component
GO:0001533 cornified envelope
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005764 lysosome
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0005925 focal adhesion
GO:0016020 membrane
GO:0070062 extracellular exosome
GO:0110158 calpain complex
GO:1904813 ficolin-1-rich granule lumen

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8gx3, PDBe:8gx3, PDBj:8gx3
PDBsum8gx3
PubMed
UniProtP07384|CAN1_HUMAN Calpain-1 catalytic subunit (Gene Name=CAPN1)

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