Structure of PDB 4ieh Chain A Binding Site BS01

Receptor Information
>4ieh Chain A (length=138) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDNREIVMKYIHYKLSQRGYEWDSEVVHLTLRQAGDDFSRRYRRDFAEMS
SQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREM
SPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGP
Ligand information
Ligand ID1E9
InChIInChI=1S/C42H44ClN7O6S3/c1-47(2)21-20-33(29-57-35-9-4-3-5-10-35)44-39-19-17-36(27-40(39)50(51)52)58(53,54)45-42-38-18-16-34(26-41(38)59(55,56)46-42)49-24-22-48(23-25-49)28-31-8-6-7-11-37(31)30-12-14-32(43)15-13-30/h3-19,26-27,33,44H,20-25,28-29H2,1-2H3,(H,45,46)/t33-/m1/s1
InChIKeyIXACTXFUQMBZJI-MGBGTMOVSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC3=N[S](=O)(=O)c4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7
OpenEye OEToolkits 1.7.6CN(C)CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC3=NS(=O)(=O)c4c3ccc(c4)N5CCN(CC5)Cc6ccccc6c7ccc(cc7)Cl
ACDLabs 12.01Clc1ccc(cc1)c2ccccc2CN7CCN(c3ccc4c(c3)S(=O)(=O)N=C4NS(=O)(=O)c6cc([N+]([O-])=O)c(NC(CCN(C)C)CSc5ccccc5)cc6)CC7
CACTVS 3.370CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC3=N[S](=O)(=O)c4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7
OpenEye OEToolkits 1.7.6CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC3=NS(=O)(=O)c4c3ccc(c4)N5CCN(CC5)Cc6ccccc6c7ccc(cc7)Cl
FormulaC42 H44 Cl N7 O6 S3
NameN-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide
ChEMBLCHEMBL2322027
DrugBank
ZINCZINC000150339772
PDB chain4ieh Chain A Residue 201 [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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PDB4ieh The role of the acidity of N-heteroaryl sulfonamides as inhibitors of bcl-2 family protein-protein interactions.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A59 D62 F63 R66 Y67 M74 L96 G104 V107 Y161
Binding residue
(residue number reindexed from 1)		A34 D37 F38 R41 Y42 M49 L71 G79 V82 Y136
Annotation score1
Binding affinityMOAD: Kd=14nM
PDBbind-CN: -logKd/Ki=7.85,Kd=14nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:4ieh, PDBe:4ieh, PDBj:4ieh
PDBsum4ieh
PubMed24900652
UniProtP10415|BCL2_HUMAN Apoptosis regulator Bcl-2 (Gene Name=BCL2);
Q07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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