Structure of PDB 6tkr Chain BBB Binding Site BS01

Receptor Information
>6tkr Chain BBB (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKV
CNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAY
IGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCR
VTLGKSFLQFSMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLI
TYQIMRPE
Ligand information
Ligand IDNJK
InChIInChI=1S/C28H24FN7O2/c1-2-38-19-9-10-23(31-16-19)27-35-34-26(36(27)25-8-4-3-6-20(25)29)17-14-18(15-17)32-28(37)24-12-11-21-22(33-24)7-5-13-30-21/h3-13,16-18H,2,14-15H2,1H3,(H,32,37)/t17-,18-
InChIKeyUWERITXAJHSFJS-IYARVYRRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4ccc5ncccc5n4)n2c6ccccc6F
CACTVS 3.385CCOc1ccc(nc1)c2nnc([C@H]3C[C@@H](C3)NC(=O)c4ccc5ncccc5n4)n2c6ccccc6F
OpenEye OEToolkits 2.0.7CCOc1ccc(nc1)c2nnc(n2c3ccccc3F)C4CC(C4)NC(=O)c5ccc6c(n5)cccn6
FormulaC28 H24 F N7 O2
Name~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6tkr 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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PDB6tkr Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor.
Resolution2.75 Å
Binding residue
(original residue number in PDB)
H1031 S1033 F1035 A1038 I1039 D1045 H1048 Y1050 I1059 Y1060 Y1071 I1075
Binding residue
(residue number reindexed from 1)
H81 S83 F85 A88 I89 D95 H98 Y100 I109 Y110 Y121 I125
Annotation score1
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:6tkr, PDBe:6tkr, PDBj:6tkr
PDBsum6tkr
PubMed32511917
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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