Structure of PDB 6tkm Chain BBB Binding Site BS01

Receptor Information
>6tkm Chain BBB (length=203) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSMAHSPPGHHSVTGRPLALAEYVIYRGEQAYPEYLITYQIM
RPE
Ligand information
Ligand IDNG5
InChIInChI=1S/C28H24FN7O2/c1-2-38-19-9-10-23(32-16-19)27-35-34-26(36(27)24-8-4-3-6-21(24)29)17-14-18(15-17)33-28(37)20-11-13-30-22-7-5-12-31-25(20)22/h3-13,16-18H,2,14-15H2,1H3,(H,33,37)/t17-,18-
InChIKeyVQDCXZLOFBIDTL-IYARVYRRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1ccc(nc1)c2nnc(n2c3ccccc3F)C4CC(C4)NC(=O)c5ccnc6c5nccc6
CACTVS 3.385CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4ccnc5cccnc45)n2c6ccccc6F
CACTVS 3.385CCOc1ccc(nc1)c2nnc([C@H]3C[C@@H](C3)NC(=O)c4ccnc5cccnc45)n2c6ccccc6F
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-4-carboxamide
ChEMBLCHEMBL4643964
DrugBank
ZINC
PDB chain6tkm 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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PDB6tkm Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		H1031 S1033 F1035 G1043 F1044 D1045 H1048 Y1060 Y1071 I1075
Binding residue
(residue number reindexed from 1)		H80 S82 F84 G92 F93 D94 H97 Y109 Y120 I124
Annotation score1
Binding affinityBindingDB: IC50=0.630000nM
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:6tkm, PDBe:6tkm, PDBj:6tkm
PDBsum6tkm
PubMed32511917
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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