Structure of PDB 7o6x Chain BBB Binding Site BS01

Receptor Information
>7o6x Chain BBB (length=160) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQK
VCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHA
YIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFC
RVTLGKSFLQ
Ligand information
Ligand IDV4Q
InChIInChI=1S/C28H24FN7O2/c1-2-38-19-10-11-23(32-16-19)27-35-34-26(36(27)24-9-4-3-7-21(24)29)17-14-18(15-17)33-28(37)20-6-5-8-22-25(20)31-13-12-30-22/h3-13,16-18H,2,14-15H2,1H3,(H,33,37)/t17-,18-
InChIKeyARCOJIXZDJYBCH-IYARVYRRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4cccc5nccnc45)n2c6ccccc6F
CACTVS 3.385CCOc1ccc(nc1)c2nnc([C@@H]3C[C@H](C3)NC(=O)c4cccc5nccnc45)n2c6ccccc6F
OpenEye OEToolkits 2.0.7CCOc1ccc(nc1)c2nnc(n2c3ccccc3F)C4CC(C4)NC(=O)c5cccc6c5nccn6
FormulaC28 H24 F N7 O2
NameN-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide;
146282356
ChEMBLCHEMBL5090849
DrugBank
ZINC
PDB chain7o6x 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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PDB7o6x Development of a 1,2,4-Triazole-Based Lead Tankyrase Inhibitor: Part II.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H1031 S1033 F1035 A1038 I1039 G1043 F1044 D1045 H1048 Y1050 I1059 Y1060 Y1071 I1075
Binding residue
(residue number reindexed from 1)		H82 S84 F86 A89 I90 G94 F95 D96 H99 Y101 I110 Y111 Y122 I126
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:7o6x, PDBe:7o6x, PDBj:7o6x
PDBsum7o6x
PubMed34878777
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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