Structure of PDB 6vwc Chain B Binding Site BS01

Receptor Information
>6vwc Chain B (length=139) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQSNRELVVDFLSYKLSQKGYSAGGMAAVKQALREAGDEFELRYRRAFSD
LTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDK
KMQVLVSRIAAWMATYLNDHLEPWIQENGGWATFVELYG
Ligand information
Ligand IDRQ7
InChIInChI=1S/C32H25N7O3S/c40-30(37-32-35-26-6-1-2-7-27(26)43-32)24-5-3-4-21-12-15-38(19-25(21)24)28-9-8-23(29(36-28)31(41)42)22-16-34-39(18-22)17-20-10-13-33-14-11-20/h1-11,13-14,16,18H,12,15,17,19H2,(H,41,42)(H,35,37,40)
InChIKeyWBCFKELVKOCTOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc(s2)NC(=O)c3cccc4c3CN(CC4)c5ccc(c(n5)C(=O)O)c6cnn(c6)Cc7ccncc7
CACTVS 3.385OC(=O)c1nc(ccc1c2cnn(Cc3ccncc3)c2)N4CCc5cccc(C(=O)Nc6sc7ccccc7n6)c5C4
ACDLabs 12.01N4(c1nc(c(cc1)c2cn(nc2)Cc3ccncc3)C(=O)O)Cc5c(CC4)cccc5C(=O)Nc6nc7c(s6)cccc7
FormulaC32 H25 N7 O3 S
Name6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid
ChEMBLCHEMBL3910958
DrugBank
ZINC
PDB chain6vwc 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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PDB6vwc Discovery of A-1331852, a First-in-Class, Potent, and Orally-Bioavailable BCL-X L Inhibitor.
Resolution1.604 Å
Binding residue
(original residue number in PDB)		A93 F97 Y101 R102 F105 S106 L108 T109 E129 L130 R132 G138 R139 A142 S145 F146 A149 Y195
Binding residue
(residue number reindexed from 1)		A36 F40 Y44 R45 F48 S49 L51 T52 E72 L73 R75 G81 R82 A85 S88 F89 A92 Y138
Annotation score1
Binding affinityMOAD: Ki=5nM
BindingDB: Ki=205nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6vwc, PDBe:6vwc, PDBj:6vwc
PDBsum6vwc
PubMed33062160
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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