Structure of PDB 2o2m Chain A Binding Site BS01

Receptor Information
>2o2m Chain A (length=145) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQSNRELVVDFLSYKLSQKGYSAGGGGGGGGMAAVKQALREAGDEFELRY
RRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALC
VESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYG
Ligand information
Ligand IDLI0
InChIInChI=1S/C36H40N4O6S2/c1-35(2,26-47-30-12-8-5-9-13-30)37-32-19-18-31(24-33(32)40(42)43)48(44,45)38-34(41)28-14-16-29(17-15-28)39-22-20-36(46-3,21-23-39)25-27-10-6-4-7-11-27/h4-19,24,37H,20-23,25-26H2,1-3H3,(H,38,41)
InChIKeyREQAXYXBBHHBCA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COC1(CCN(CC1)c2ccc(cc2)C(=O)N[S](=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c(c3)[N+]([O-])=O)Cc5ccccc5
ACDLabs 10.04[O-][N+](=O)c2cc(ccc2NC(C)(C)CSc1ccccc1)S(=O)(=O)NC(=O)c3ccc(cc3)N4CCC(OC)(CC4)Cc5ccccc5
OpenEye OEToolkits 1.5.0CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCC(CC4)(Cc5ccccc5)OC
FormulaC36 H40 N4 O6 S2
Name4-(4-BENZYL-4-METHOXYPIPERIDIN-1-YL)-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE
ChEMBLCHEMBL218222
DrugBank
ZINCZINC000049942337
PDB chain2o2m Chain A Residue 1000 [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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PDB2o2m Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
ResolutionN/A
Binding residue
(original residue number in PDB)		E100 F101 Y105 L112 L134 N140 W141 G142 R143 V145 F195 Y199
Binding residue
(residue number reindexed from 1)		E45 F46 Y50 L57 L79 N85 W86 G87 R88 V90 F140 Y144
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:2o2m, PDBe:2o2m, PDBj:2o2m
PDBsum2o2m
PubMed17256834
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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