Structure of PDB 3sp7 Chain A Binding Site BS01

Receptor Information
>3sp7 Chain A (length=150) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEFMSQSNRELVVDFLSYKLSQKGYSWSQFSDESEAVKQALREAGDEFEL
RYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGA
LCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGNNA
Ligand information
Ligand ID03B
InChIInChI=1S/C47H50ClN7O6S2/c1-32-44(47(56)57)45(46(52(32)4)33-13-15-35(48)16-14-33)34-9-8-10-39(29-34)54-27-25-53(26-28-54)38-19-17-36(18-20-38)50-63(60,61)41-21-22-42(43(30-41)55(58)59)49-37(23-24-51(2)3)31-62-40-11-6-5-7-12-40/h5-22,29-30,37,49-50H,23-28,31H2,1-4H3,(H,56,57)/t37-/m1/s1
InChIKeyIUXZRSUDCUOHPK-DIPNUNPCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c(c(c(n1C)c2ccc(cc2)Cl)c3cccc(c3)N4CCN(CC4)c5ccc(cc5)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])NC(CCN(C)C)CSc7ccccc7)C(=O)O
OpenEye OEToolkits 1.7.2Cc1c(c(c(n1C)c2ccc(cc2)Cl)c3cccc(c3)N4CCN(CC4)c5ccc(cc5)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])N[C@H](CCN(C)C)CSc7ccccc7)C(=O)O
CACTVS 3.370CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ccc(cc3)N4CCN(CC4)c5cccc(c5)c6c(n(C)c(C)c6C(O)=O)c7ccc(Cl)cc7
CACTVS 3.370CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ccc(cc3)N4CCN(CC4)c5cccc(c5)c6c(n(C)c(C)c6C(O)=O)c7ccc(Cl)cc7
ACDLabs 12.01[O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)Nc3ccc(cc3)N7CCN(c6cccc(c5c(c4ccc(Cl)cc4)n(c(c5C(=O)O)C)C)c6)CC7
FormulaC47 H50 Cl N7 O6 S2
Name5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid
ChEMBLCHEMBL2159737
DrugBank
ZINCZINC000150339202
PDB chain3sp7 Chain A Residue 210 [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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PDB3sp7 Structure-based design of a new class of potent Bcl-2/Bcl-xL inhibitors
Resolution1.4 Å
Binding residue
(original residue number in PDB)		E96 F97 R100 Y101 A104 F105 E129 L130 N136 W137 G138 V141 A142 F146 Y195 N198 A199
Binding residue
(residue number reindexed from 1)		E47 F48 R51 Y52 A55 F56 E80 L81 N87 W88 G89 V92 A93 F97 Y146 N149 A150
Annotation score1
Binding affinityBindingDB: IC50=6.0nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:3sp7, PDBe:3sp7, PDBj:3sp7
PDBsum3sp7
PubMed
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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