Structure of PDB 1zcm Chain A Binding Site BS03

Receptor Information
>1zcm Chain A (length=321) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAIKYLGQDYEQLRVRCLQSGTLFRDEAFPPVPQSLGYKDLGPNSSKTYG
IKWKRPTELLSNPQFIVDGATRTDICQGALGDCWLLAAIASLTLNDTLLH
RVVPHGQSFQNGYAGIFHFQLWQFGEWVDVVVDDLLPIKDGKLVFVHSAE
GNEFWSALLEKAYAKVNGSYEALSGGSTSEAFEDFTGGVTEWYELRKAPS
DLYQIILKALERGSLLGCSIDISSVLDMEAITFKKLVKGHAYSVTGAKQV
NYRGQVVSLIRMRNPWGEVEWTGAWSDSSSEWNNVDPYERDQLRVKMEDG
EFWMSFRDFMREFTRLEICNL
Ligand information
Ligand IDC1N
InChIInChI=1S/C30H40FN3O6/c1-19(2)14-25(28(37)32-24(27(36)17-31)16-21-10-12-23(35)13-11-21)33-29(38)26(15-20(3)4)34-30(39)40-18-22-8-6-5-7-9-22/h5-13,19-20,24-26,35H,14-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)/t24-,25-,26-/m0/s1
InChIKeyJCRSHQCFRMCMOC-GSDHBNRESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)CF)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(=O)CF)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2
CACTVS 3.341CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)CF
CACTVS 3.341CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)CF
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(=O)CF)Cc2ccc(O)cc2)CC(C)C)CC(C)C
FormulaC30 H40 F N3 O6
NameN-[(BENZYLOXY)CARBONYL]LEUCYL-N~1~-[3-FLUORO-1-(4-HYDROXYBENZYL)-2-OXOPROPYL]LEUCINAMIDE;
CBZ-LEU-LEU-TYR-CH2F
ChEMBLCHEMBL72006
DrugBankDB04653
ZINCZINC000026289134
PDB chain1zcm Chain A Residue 1115 [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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PDB1zcm Molecular mode of action of a covalently inhibiting peptidomimetic on the human calpain protease core
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G113 C115 S206 G207 G208 G271
Binding residue
(residue number reindexed from 1)		G81 C83 S174 G175 G176 G239
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q109 C115 H272 N296 W298
Catalytic site (residue number reindexed from 1) Q77 C83 H240 N264 W266
Enzyme Commision number 3.4.22.52: calpain-1.
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:1zcm, PDBe:1zcm, PDBj:1zcm
PDBsum1zcm
PubMed16411745
UniProtP07384|CAN1_HUMAN Calpain-1 catalytic subunit (Gene Name=CAPN1)

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