Structure of PDB 3ua9 Chain B Binding Site BS02

Receptor Information
>3ua9 Chain B (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLI
TYQIMRPE
Ligand information
Ligand IDIWR
InChIInChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20-,21+
InChIKeyZGSXEXBYLJIOGF-ALFLXDJESA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[CH]5[CH]6C[CH](C=C6)[CH]5C4=O
CACTVS 3.370O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[C@@H]5[C@H]6C[C@H](C=C6)[C@@H]5C4=O
OpenEye OEToolkits 1.7.2c1cc2cccnc2c(c1)NC(=O)c3ccc(cc3)N4C(=O)C5C6CC(C5C4=O)C=C6
ACDLabs 12.01O=C(Nc2c1ncccc1ccc2)c3ccc(cc3)N5C(=O)C6C4C=CC(C4)C6C5=O
OpenEye OEToolkits 1.7.2c1cc2cccnc2c(c1)NC(=O)c3ccc(cc3)N4C(=O)[C@H]5[C@@H]6C[C@H]([C@H]5C4=O)C=C6
FormulaC25 H19 N3 O3
Name4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide;
4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0{2,6}]dec-8-en-4-yl]-N-(quinolin-8-yl)benzamide
ChEMBLCHEMBL562310
DrugBank
ZINCZINC000002483738
PDB chain3ua9 Chain B Residue 1 [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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PDB3ua9 Structural basis of selective inhibition of human tankyrases.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		F1035 A1038 G1043 F1044 D1045 H1048 Y1050 G1058 I1059 Y1060 Y1071 I1075
Binding residue
(residue number reindexed from 1)		F84 A87 G92 F93 D94 H97 Y99 G107 I108 Y109 Y120 I124
Annotation score1
Binding affinityBindingDB: IC50=135nM
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:3ua9, PDBe:3ua9, PDBj:3ua9
PDBsum3ua9
PubMed22233320
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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