Structure of PDB 3wiz Chain A Binding Site BS01

Receptor Information
>3wiz Chain A (length=141) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSNRELVVDFLSYKLSQKGYSWSQFTESEAVKQALREAGDEFELRYRRAF
SDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESV
DKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYG
Ligand information
Ligand IDLC6
InChIInChI=1S/C47H46N6O8S2/c1-31-28-33(46(54)50-63(59,60)36-22-24-40(43(29-36)53(57)58)48-34(25-26-51(2)3)30-62-35-14-5-4-6-15-35)21-23-37(31)41-18-10-19-42-39(45(47(55)56)49-52(41)42)17-11-27-61-44-20-9-13-32-12-7-8-16-38(32)44/h4-10,12-16,18-24,28-29,34,48H,11,17,25-27,30H2,1-3H3,(H,50,54)(H,55,56)/t34-/m1/s1
InChIKeyBNBDPYUSBJEPGX-UUWRZZSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(ccc1c2cccc3n2nc(c3CCCOc4cccc5c4cccc5)C(=O)O)C(=O)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])N[C@H](CCN(C)C)CSc7ccccc7
ACDLabs 12.01[O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)NC(=O)c7ccc(c3cccc4c(c(nn34)C(=O)O)CCCOc6c5ccccc5ccc6)c(c7)C
OpenEye OEToolkits 1.7.6Cc1cc(ccc1c2cccc3n2nc(c3CCCOc4cccc5c4cccc5)C(=O)O)C(=O)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])NC(CCN(C)C)CSc7ccccc7
CACTVS 3.385CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(c(C)c3)c4cccc5n4nc(C(O)=O)c5CCCOc6cccc7ccccc67
CACTVS 3.385CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(c(C)c3)c4cccc5n4nc(C(O)=O)c5CCCOc6cccc7ccccc67
FormulaC47 H46 N6 O8 S2
Name7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid
ChEMBLCHEMBL3126119
DrugBank
ZINCZINC000150344387
PDB chain3wiz Chain A Residue 501 [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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PDB3wiz Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		E96 F97 Y101 L108 E129 L130 W137 G138 R139 V141
Binding residue
(residue number reindexed from 1)		E41 F42 Y46 L53 E74 L75 W82 G83 R84 V86
Annotation score1
Binding affinityMOAD: ic50=0.0044uM
PDBbind-CN: -logKd/Ki=8.36,IC50=4.4nM
BindingDB: IC50=4.4nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:3wiz, PDBe:3wiz, PDBj:3wiz
PDBsum3wiz
PubMed24215352
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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