Structure of PDB 4tuh Chain B Binding Site BS01

Receptor Information
>4tuh Chain B (length=145) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLGSMSQSNRELVVDFLSYKLSQKGYSWSQMAAVKQALREAGDEFELRY
RRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALC
VESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYG
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 B 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)		E96 F97 Y101 R102 F105 S106 L108 L130 G138 R139 S145 F146 A149 L194 Y195
Binding residue
(residue number reindexed from 1)		E45 F46 Y50 R51 F54 S55 L57 L79 G87 R88 S94 F95 A98 L143 Y144
Annotation score1
Binding affinityBindingDB: 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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