Structure of PDB 7w7o Chain A Binding Site BS01

Receptor Information
>7w7o Chain A (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAIKYLGQDYEQLRVRCLQSGTLFRDEAFPPVPQSLGYKDLGPNSSKTYG
IKWKRPTELLSNPQFIVDGATRTDICQGALGDCWLLAAIASLTLNDTLLH
RVVPHGQSFQNGYAGIFHFQLWQFGEWVDVVVDDLLPIKDGKLVFVHSAE
GNEFWSALLEKAYAKVNGSYEALSGGSTSEGFEDFTGGVTEWYELRKAPS
DLYQIILKALERGSLLGCSIDISSVLDMEAITFKKLVKGHAYSVTGAKQV
NYRGQVVSLIRMRNPWGEVEWTGAWSDSSSEWNNVDPYERDQLRVKMEDG
EFWMSFRDFMREFTRLEICNLTPDALK
Ligand information
Ligand ID06Q
InChIInChI=1S/C34H35FN4O6/c35-25-14-12-21(13-15-25)17-27(39-33(43)29-19-23-9-4-5-11-28(23)45-29)32(42)38-26(18-24-10-6-16-36-31(24)41)30(40)34(44)37-20-22-7-2-1-3-8-22/h1-5,7-9,11-15,19,24,26-27,30,40H,6,10,16-18,20H2,(H,36,41)(H,37,44)(H,38,42)(H,39,43)/t24-,26-,27-,30-/m0/s1
InChIKeyRXCWWLZLSPDOKP-LRVPPHGTSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[C@@H]([C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)C(C(CC2CCCNC2=O)NC(=O)C(Cc3ccc(cc3)F)NC(=O)c4cc5ccccc5o4)O
CACTVS 3.385O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](Cc2ccc(F)cc2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)[C@H]([C@H](C[C@@H]2CCCNC2=O)NC(=O)[C@H](Cc3ccc(cc3)F)NC(=O)c4cc5ccccc5o4)O
FormulaC34 H35 F N4 O6
NameN-[(2S)-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2S,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7w7o Chain A Residue 801 [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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PDB7w7o The crystal structure of human Calpain-1 protease core in complex with 14a
Resolution1.59 Å
Binding residue
(original residue number in PDB)		Q109 L112 G113 C115 G207 G208 S251 M260 E261 G271 H272
Binding residue
(residue number reindexed from 1)		Q77 L80 G81 C83 G175 G176 S219 M228 E229 G239 H240
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7w7o, PDBe:7w7o, PDBj:7w7o
PDBsum7w7o
PubMed
UniProtP07384|CAN1_HUMAN Calpain-1 catalytic subunit (Gene Name=CAPN1)

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