Structure of PDB 4qvx Chain A Binding Site BS01

Receptor Information
>4qvx Chain A (length=136) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQSNRELVVDFLSYKLSQKGYGMAAVKQALREAGDEFELRYRRAFSDLTS
QLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKKMQ
VLVSRIAAWMATYLNDHLEPWIQENGGWATFVELYG
Ligand information
Ligand ID3CQ
InChIInChI=1S/C35H32FN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
InChIKeySOYCFODXNRVBTI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)CC#Cc1ccc(c(c1)F)OCCCc2c(nc(s2)N3CCc4cccc(c4C3)C(=O)Nc5nc6ccccc6s5)C(=O)O
CACTVS 3.385CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N3CCc4cccc(C(=O)Nc5sc6ccccc6n5)c4C3)c(F)c1
ACDLabs 12.01O=C(O)c1nc(sc1CCCOc2ccc(C#CCN(C)C)cc2F)N4CCc3cccc(c3C4)C(=O)Nc5nc6ccccc6s5
FormulaC35 H32 F N5 O4 S2
Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid
ChEMBLCHEMBL3342332
DrugBank
ZINCZINC000163914635
PDB chain4qvx 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4qvx Discovery of a Potent and Selective BCL-XL Inhibitor with in Vivo Activity.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E96 F97 Y101 R102 F105 S106 L108 N136 G138 R139 A142 S145 F146 A149 Y195
Binding residue
(residue number reindexed from 1)		E36 F37 Y41 R42 F45 S46 L48 N76 G78 R79 A82 S85 F86 A89 Y135
Annotation score1
Binding affinityMOAD: Ki<0.01nM
PDBbind-CN: -logKd/Ki=11.00,Ki<0.01nM
BindingDB: Ki=<0.010000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:4qvx, PDBe:4qvx, PDBj:4qvx
PDBsum4qvx
PubMed25313317
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

[Back to BioLiP]