Structure of PDB 6bdt Chain D Binding Site BS01

Receptor Information
>6bdt Chain D (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKTFEQLHKKCLEKKVLYVDPEFPPDETSLFYSQKFPIQFVWKRPPEICE
NPRFIIDGANRTDICQGELGDSWFLAAIACLTLNQHLLFRVIPHDQSFIE
NYAGIFHFQFWRYGEWVDVVIDDCLPTYNNQLVFTKSNHRNEFWSALLEK
AYAKLHGSYEALKGGNTTEAMEDFTGGVAEFFEIRDAPSDMYKIMKKAIE
RGSLMGCSIDDGTNMTYYETRMACGLVRGHAYSVTGLDEVPFKGEKVKLV
RLRNPWGQVEWNGSWSDRWKDWSFVDKDEKARLQHQVTEDGEFWMSYEDF
IYHFTKLEICNLTAD
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 chain6bdt Chain D Residue 501 [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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PDB6bdt Structures of human calpain-3 protease core with and without bound inhibitor reveal mechanisms of calpain activation.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E364 D371 T392 D394 E396
Binding residue
(residue number reindexed from 1)		E260 D267 T288 D290 E292
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Q123 S129 H334 N358 W360
Catalytic site (residue number reindexed from 1) Q66 S72 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:6bdt, PDBe:6bdt, PDBj:6bdt
PDBsum6bdt
PubMed29382717
UniProtP20807|CAN3_HUMAN Calpain-3 (Gene Name=CAPN3)

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