Structure of PDB 2xyp Chain B Binding Site BS01

Receptor Information
>2xyp Chain B (length=93) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMH
ILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH
Ligand information
Ligand IDXVE
InChIInChI=1S/C18H18ClNO3/c19-12-17(21)16(11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1
InChIKeyOYHLRJGDELITAF-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc(cc1)CC(C(=O)CCl)NC(=O)OCc2ccccc2
CACTVS 3.352ClCC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2
OpenEye OEToolkits 1.6.1c1ccc(cc1)C[C@@H](C(=O)CCl)NC(=O)OCc2ccccc2
CACTVS 3.352ClCC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2
FormulaC18 H18 Cl N O3
NamePHENYLMETHYL N-[(2S)-4-CHLORO-3-OXO-1-PHENYL-BUTAN-2-YL]CARBAMATE
ChEMBLCHEMBL303579
DrugBank
ZINCZINC000001583409
PDB chain2xyp Chain A Residue 1175 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xyp In Silico Identification and Crystal Structure Validation of Caspase-3 Inhibitors without a P1 Aspartic Acid Moiety.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		Y204 F256
Binding residue
(residue number reindexed from 1)		Y20 F72
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.22.56: caspase-3.
Gene Ontology
Molecular Function
GO:0004197 cysteine-type endopeptidase activity
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:2xyp, PDBe:2xyp, PDBj:2xyp
PDBsum2xyp
PubMed21821879
UniProtP42574|CASP3_HUMAN Caspase-3 (Gene Name=CASP3)

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