Structure of PDB 4tuh Chain A Binding Site BS01

Receptor Information
>4tuh 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]
PLGSMSQSNRELVVDFLSYKLSQKGYSWSQMAAVKQALREAGDEFELRYR
RAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCV
ESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYG
Ligand information
Ligand ID38H
InChIInChI=1S/C35H28N8O4S2/c44-32(41-34-39-27-7-1-2-8-28(27)48-34)25-6-3-5-21-14-15-42(19-26(21)25)35-40-30(33(45)46)29(49-35)9-4-16-47-24-12-10-23(11-13-24)43-31-22(18-38-43)17-36-20-37-31/h1-3,5-8,10-13,17-18,20H,4,9,14-16,19H2,(H,45,46)(H,39,41,44)
InChIKeyLMOJCFKMCAPGGY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1nc(sc1CCCOc4ccc(n3ncc2cncnc23)cc4)N6CCc5cccc(c5C6)C(=O)Nc7nc8ccccc8s7
OpenEye OEToolkits 1.9.2c1ccc2c(c1)nc(s2)NC(=O)c3cccc4c3CN(CC4)c5nc(c(s5)CCCOc6ccc(cc6)n7c8c(cncn8)cn7)C(=O)O
CACTVS 3.385OC(=O)c1nc(sc1CCCOc2ccc(cc2)n3ncc4cncnc34)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5
FormulaC35 H28 N8 O4 S2
Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid
ChEMBLCHEMBL3342192
DrugBank
ZINCZINC000198026937
PDB chain4tuh 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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PDB4tuh Structure-Guided Rescaffolding of Selective Antagonists of BCL-XL.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A93 E96 F97 Y101 R102 F105 S106 L108 T109 L130 N136 G138 R139 A142 S145 F146 A149 Y195
Binding residue
(residue number reindexed from 1)		A41 E44 F45 Y49 R50 F53 S54 L56 T57 L78 N84 G86 R87 A90 S93 F94 A97 Y143
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.00,IC50>100uM
BindingDB: Ki=0.380000nM,EC50=60nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:4tuh, PDBe:4tuh, PDBj:4tuh
PDBsum4tuh
PubMed24944740
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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