Structure of PDB 6bjd Chain A Binding Site BS03

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 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 A 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)		Q123 G127 C129 G222 S265 H334
Binding residue
(residue number reindexed from 1)		Q71 G75 C77 G170 S213 H230
Annotation score1
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

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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