Structure of PDB 6bjd Chain B Binding Site BS03

Receptor Information
>6bjd Chain B (length=305) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKTFEQLHKKCLEKKVLYVDPEFPPDETSLFYSQKFPIQFVWKRPPEICE
NPRFIIDGANRTDICQGELGDCWFLAAIACLTLNQHLLFRVIPHDQSFIE
NYAGIFHFQFWRYGEWVDVVIDDCLPTYNNQLVFTKSNHRNEFWSALLEK
AYAKLHGSYEALKGGNTTEAMEDFTGGVAEFFEIRDAPSDMYKIMKKAIE
RGSLMGCSIDDTRMACGLVRGHAYSVTGLDEVPFKGEKVKLVRLRNPWGQ
VEWNGSWSDRWKDWSFVDKDEKARLQHQVTEDGEFWMSYEDFIYHFTKLE
ICNLT
Ligand information
Ligand IDE64
InChIInChI=1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/t10-,11-/m0/s1
InChIKeyQPQNJAXBPHVASB-QWRGUYRKSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)NCCCCNC(=[NH2+])N)NC(=O)[C@H](CC(=O)O)O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NCCCCNC(=[NH2+])N)NC(=O)C(CC(=O)O)O
CACTVS 3.341CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
ACDLabs 10.04O=C(O)CC(O)C(=O)NC(C(=O)NCCCCNC(=[NH2+])\N)CC(C)C
FormulaC15 H30 N5 O5
NameN-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE
ChEMBL
DrugBankDB04276
ZINC
PDB chain6bjd Chain B Residue 504 [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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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)		G127 C129 S265 G333 H334
Binding residue
(residue number reindexed from 1)		G70 C72 S208 G221 H222
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q123 C129 H334 N358 W360
Catalytic site (residue number reindexed from 1) Q66 C72 H222 N246 W248
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

View graph for
Molecular Function
View graph for
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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