Structure of PDB 6qgh Chain A Binding Site BS01

Receptor Information
>6qgh Chain A (length=154) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDNREIVMKYISYKLSQRGYEWESEVVHQTLRQAGDDFSLRYRRDFAEMS
SQLHLTPGTAYASFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREM
SVLVDNIAAWMATYLNDHLHTWIQDNGGWDAFVELYGNNAAAESRKGQER
FLEH
Ligand information
Ligand ID1XJ
InChIInChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
InChIKeyJLYAXFNOILIKPP-KXQOOQHDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)N[S](=O)(=O)c4ccc(N[CH](CCN5CCOCC5)CSc6ccccc6)c(c4)[S](=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7
OpenEye OEToolkits 1.7.6CC1(CCC(=C(C1)CN2CCN(CC2)c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)N[C@H](CCN5CCOCC5)CSc6ccccc6)c7ccc(cc7)Cl)C
OpenEye OEToolkits 1.7.6CC1(CCC(=C(C1)CN2CCN(CC2)c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)NC(CCN5CCOCC5)CSc6ccccc6)c7ccc(cc7)Cl)C
CACTVS 3.385CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)N[S](=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc6ccccc6)c(c4)[S](=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7
ACDLabs 12.01Clc1ccc(cc1)C2=C(CC(C)(C)CC2)CN7CCN(c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)NC(CCN5CCOCC5)CSc6ccccc6)CC7
FormulaC47 H55 Cl F3 N5 O6 S3
Name4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide
ChEMBLCHEMBL443684
DrugBankDB12340
ZINCZINC000150338726
PDB chain6qgh Chain A Residue 401 [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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PDB6qgh Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A100 Y108 D111 W144 G145 R146 F198 L201 Y202 N204 E209
Binding residue
(residue number reindexed from 1)		A34 Y42 D45 W78 G79 R80 F132 L135 Y136 N138 E143
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6qgh, PDBe:6qgh, PDBj:6qgh
PDBsum6qgh
PubMed31459977
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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