Structure of PDB 4w5i Chain A Binding Site BS02

Receptor Information
>4w5i Chain A (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 ID3GX
InChIInChI=1S/C15H16N2O/c1-17-9-5-8-12-14(17)10-13(16-15(12)18)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,16,18)
InChIKeyDTMHAFMUJHYVGK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1NC(=CC2=C1CCCN2C)c3ccccc3
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CN1CCCC2=C1C=C(NC2=O)c3ccccc3
FormulaC15 H16 N2 O
Name1-methyl-7-phenyl-2,3,4,6-tetrahydro-1,6-naphthyridin-5(1H)-one
ChEMBLCHEMBL3589281
DrugBank
ZINCZINC000146079446
PDB chain4w5i Chain A Residue 1204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4w5i Structure-based design, synthesis and evaluation in vitro of arylnaphthyridinones, arylpyridopyrimidinones and their tetrahydro derivatives as inhibitors of the tankyrases.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1050 Y1060 F1061 A1062 S1068 Y1071 E1138
Binding residue
(residue number reindexed from 1)		H80 G81 Y99 Y109 F110 A111 S117 Y120 E185
Annotation score1
Binding affinityMOAD: ic50=97nM
BindingDB: IC50=189nM
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:4w5i, PDBe:4w5i, PDBj:4w5i
PDBsum4w5i
PubMed26026769
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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