Structure of PDB 2yxj Chain A Binding Site BS01

Receptor Information
>2yxj Chain A (length=137) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNRELVVDFLSYKLSQKGYSWSSEAVKQALREAGDEFELRYRRAFSDLTS
QLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQ
VLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGN
Ligand information
Ligand IDN3C
InChIInChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
InChIKeyHPLNQCPCUACXLM-PGUFJCEWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(cc6)Cl
OpenEye OEToolkits 1.5.0CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(cc6)Cl
CACTVS 3.341CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6
CACTVS 3.341CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6
ACDLabs 10.04[O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(N5CCN(Cc4c(c3ccc(Cl)cc3)cccc4)CC5)cc6
FormulaC42 H45 Cl N6 O5 S2
Name4-{4-[(4'-CHLOROBIPHENYL-2-YL)METHYL]PIPERAZIN-1-YL}-N-{[4-({(1R)-3-(DIMETHYLAMINO)-1-[(PHENYLTHIO)METHYL]PROPYL}AMINO)-3-NITROPHENYL]SULFONYL}BENZAMIDE;
ABT-737
ChEMBLCHEMBL376408
DrugBankDB17023
ZINCZINC000094303099
PDB chain2yxj Chain A Residue 1001 [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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PDB2yxj Crystal structure of ABT-737 complexed with Bcl-xL: implications for selectivity of antagonists of the Bcl-2 family
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F97 Y101 F105 V126 E129 L130 G138 R139 V141 Y195
Binding residue
(residue number reindexed from 1)		F37 Y41 F45 V66 E69 L70 G78 R79 V81 Y135
Annotation score1
Binding affinityMOAD: ic50=9nM
PDBbind-CN: -logKd/Ki=9.30,Ki=0.5nM
BindingDB: Ki=<1.000000nM,IC50=6nM,Kd=0.37nM,EC50=30nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:2yxj, PDBe:2yxj, PDBj:2yxj
PDBsum2yxj
PubMed17572662
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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