Structure of PDB 3p0p Chain A Binding Site BS02

Receptor Information
>3p0p Chain A (length=206) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITY
QIMRPE
Ligand information
Ligand IDNNF
InChIInChI=1S/C15H17FN4O/c1-11-10-14(21)18-15(17-11)20-8-6-19(7-9-20)13-4-2-12(16)3-5-13/h2-5,10H,6-9H2,1H3,(H,17,18,21)
InChIKeyAGOINTKVGRVJJT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc3ccc(N2CCN(C1=NC(=CC(=O)N1)C)CC2)cc3
CACTVS 3.370CC1=CC(=O)NC(=N1)N2CCN(CC2)c3ccc(F)cc3
OpenEye OEToolkits 1.7.0CC1=CC(=O)NC(=N1)N2CCN(CC2)c3ccc(cc3)F
FormulaC15 H17 F N4 O
Name2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one
ChEMBL
DrugBank
ZINCZINC000017724487
PDB chain3p0p Chain A Residue 1163 [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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PDB3p0p Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors
Resolution2.49 Å
Binding residue
(original residue number in PDB)		H1031 G1032 S1033 F1035 H1048 A1049 Y1050 Y1060 S1068 Y1071 I1075
Binding residue
(residue number reindexed from 1)		H80 G81 S82 F84 H97 A98 Y99 Y109 S117 Y120 I124
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:3p0p, PDBe:3p0p, PDBj:3p0p
PDBsum3p0p
PubMed22343925
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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