Structure of PDB 6gl8 Chain A Binding Site BS01

Receptor Information
>6gl8 Chain A (length=144) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSYDNREIVMKYIHYKLSQRGYEWDAGADESEVVHKTLREAGDDFSRRYR
RDFAEMSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCV
ESVNREMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYG
Ligand information
Ligand IDF3Q
InChIInChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m0/s1
InChIKeyVYXJULKGMXJVGI-XIFFEERXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)N(c2ccc(cc2)O)C(=O)c3cc(n4c3CCCC4)c5cc6c(cc5C(=O)N7Cc8ccccc8CC7CN9CCOCC9)OCO6
CACTVS 3.385Oc1ccc(cc1)N(C(=O)c2cc(n3CCCCc23)c4cc5OCOc5cc4C(=O)N6Cc7ccccc7C[CH]6CN8CCOCC8)c9ccccc9
OpenEye OEToolkits 2.0.6c1ccc(cc1)N(c2ccc(cc2)O)C(=O)c3cc(n4c3CCCC4)c5cc6c(cc5C(=O)N7Cc8ccccc8C[C@H]7CN9CCOCC9)OCO6
CACTVS 3.385Oc1ccc(cc1)N(C(=O)c2cc(n3CCCCc23)c4cc5OCOc5cc4C(=O)N6Cc7ccccc7C[C@H]6CN8CCOCC8)c9ccccc9
FormulaC43 H42 N4 O6
Name~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
ChEMBLCHEMBL3958369
DrugBankDB18365
ZINC
PDB chain6gl8 Chain A Residue 301 [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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PDB6gl8 S55746 is a novel orally active BCL-2 selective and potent inhibitor that impairs hematological tumor growth.
Resolution1.4 Å
Binding residue
(original residue number in PDB)
F104 Y108 D111 F112 M115 Q118 V133 L137 G145 R146 A149 F153
Binding residue
(residue number reindexed from 1)
F45 Y49 D52 F53 M56 Q59 V74 L78 G86 R87 A90 F94
Annotation score1
Binding affinityMOAD: Kd=0.000000064M
PDBbind-CN: -logKd/Ki=8.61,Kd=2.47nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6gl8, PDBe:6gl8, PDBj:6gl8
PDBsum6gl8
PubMed29732004
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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