Structure of PDB 2o22 Chain A Binding Site BS01

Receptor Information
>2o22 Chain A (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HAGRTGYDNREIVMKYIHYKLSQRGYEWDAGDDVEENRTEAPEGTESEVV
HLTLRQAGDDFSRRYRRDFAEMSSQLHLTPFTARGRFATVVEELFRDGVN
WGRIVAFFEFGGVMCVESVNREMSPLVDNIALWMTEYLNRHLHTWIQDNG
GWDAFVELYGPSMR
Ligand information
Ligand IDLIU
InChIInChI=1S/C30H36N4O5S2/c1-29(2)16-18-33(19-17-29)23-12-10-22(11-13-23)28(35)32-41(38,39)25-14-15-26(27(20-25)34(36)37)31-30(3,4)21-40-24-8-6-5-7-9-24/h5-15,20,31H,16-19,21H2,1-4H3,(H,32,35)
InChIKeyFQHHQKOASLDQEQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(CCN(CC1)c2ccc(cc2)C(=O)NS(=O)(=O)c3ccc(c(c3)[N+](=O)[O-])NC(C)(C)CSc4ccccc4)C
CACTVS 3.341CC1(C)CCN(CC1)c2ccc(cc2)C(=O)N[S](=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c(c3)[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)c2cc(ccc2NC(C)(C)CSc1ccccc1)S(=O)(=O)NC(=O)c3ccc(cc3)N4CCC(CC4)(C)C
FormulaC30 H36 N4 O5 S2
NameN-[(4-{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide
ChEMBLCHEMBL387141
DrugBank
ZINCZINC000036161296
PDB chain2o22 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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PDB2o22 Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
ResolutionN/A
Binding residue
(original residue number in PDB)		A97 D100 F101 Y105 D108 F109 G142 V145 A146 F195 Y199
Binding residue
(residue number reindexed from 1)		A57 D60 F61 Y65 D68 F69 G102 V105 A106 F155 Y159
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.17,Ki=67nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:2o22, PDBe:2o22, PDBj:2o22
PDBsum2o22
PubMed17256834
UniProtP10415|BCL2_HUMAN Apoptosis regulator Bcl-2 (Gene Name=BCL2)

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