Structure of PDB 6tg4 Chain BBB Binding Site BS01

Receptor Information
>6tg4 Chain BBB (length=200) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKV
CNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAY
IGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCR
VTLGKSFLQFMAHSPPGHHSVTGRALAEYVIYRGEQAYPEYLITYQIMRP
Ligand information
Ligand IDN8K
InChIInChI=1S/C25H23FN6O2/c1-2-34-18-10-11-20(28-15-18)24-31-30-23(32(24)22-9-4-3-7-19(22)26)16-13-17(14-16)29-25(33)21-8-5-6-12-27-21/h3-12,15-17H,2,13-14H2,1H3,(H,29,33)/t16-,17-
InChIKeyZBRBBDJXHBEGHX-QAQDUYKDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1ccc(nc1)c2nnc(n2c3ccccc3F)C4CC(C4)NC(=O)c5ccccn5
CACTVS 3.385CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4ccccn4)n2c5ccccc5F
CACTVS 3.385CCOc1ccc(nc1)c2nnc([C@H]3C[C@@H](C3)NC(=O)c4ccccn4)n2c5ccccc5F
FormulaC25 H23 F N6 O2
Name~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide
ChEMBLCHEMBL4633637
DrugBank
ZINC
PDB chain6tg4 Chain BBB Residue 1201 [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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PDB6tg4 Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor.
Resolution2.76 Å
Binding residue
(original residue number in PDB)		H1031 F1035 G1043 F1044 D1045 H1048 Y1050 Y1060 Y1071 I1075
Binding residue
(residue number reindexed from 1)		H81 F85 G93 F94 D95 H98 Y100 Y110 Y121 I125
Annotation score1
Binding affinityBindingDB: IC50=19nM
Enzymatic activity
Enzyme Commision number 2.4.2.-
2.4.2.30: NAD(+) ADP-ribosyltransferase.
Gene Ontology
Molecular Function
GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:6tg4, PDBe:6tg4, PDBj:6tg4
PDBsum6tg4
PubMed32511917
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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