Structure of PDB 6bjd Chain A Binding Site BS01

Receptor Information
>6bjd Chain A (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIGVKEKTFEQLHKKCLEKKVLYVDPEFPPDETSLFYSQKFPIQFVWKRP
PEICENPRFIIDGANRTDICQGELGDCWFLAAIACLTLNQHLLFRVIPHD
QSFIENYAGIFHFQFWRYGEWVDVVIDDCLPTYNNQLVFTKSNHRNEFWS
ALLEKAYAKLHGSYEALKGGNTTEAMEDFTGGVAEFFEIRDAPSDMYKIM
KKAIERGSLMGCSIDDGYETRMACGLVRGHAYSVTGLDEVPFKGEKVKLV
RLRNPWGQVEWNGSWSDRWKDWSFVDKDEKARLQHQVTEDGEFWMSYEDF
IYHFTKLEICNLT
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 chain6bjd Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bjd Structures of human calpain-3 protease core with and without bound inhibitor reveal mechanisms of calpain activation.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I113 D114 G115 N117 D120 E199
Binding residue
(residue number reindexed from 1)		I61 D62 G63 N65 D68 E147
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Q123 C129 H334 N358 W360
Catalytic site (residue number reindexed from 1) Q71 C77 H230 N254 W256
Enzyme Commision number 3.4.22.54: calpain-3.
Gene Ontology
Molecular Function
GO:0004198 calcium-dependent cysteine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:6bjd, PDBe:6bjd, PDBj:6bjd
PDBsum6bjd
PubMed29382717
UniProtP20807|CAN3_HUMAN Calpain-3 (Gene Name=CAPN3)

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