Structure of PDB 4iue Chain A Binding Site BS02

Receptor Information
>4iue Chain A (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAMMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYL
ITYQIMRPE
Ligand information
Ligand IDAJ4
InChIInChI=1S/C16H12FNO/c1-10-8-16(19)18-15-9-11(6-7-12(10)15)13-4-2-3-5-14(13)17/h2-9H,1H3,(H,18,19)
InChIKeyPPOQMSJVMJCEAI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc3ccccc3c1ccc2c(c1)NC(=O)C=C2C
CACTVS 3.370CC1=CC(=O)Nc2cc(ccc12)c3ccccc3F
OpenEye OEToolkits 1.7.6CC1=CC(=O)Nc2c1ccc(c2)c3ccccc3F
FormulaC16 H12 F N O
Name7-(2-fluorophenyl)-4-methylquinolin-2(1H)-one
ChEMBLCHEMBL2381633
DrugBank
ZINCZINC000095921062
PDB chain4iue Chain A Residue 1204 [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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PDB4iue Fragment-based ligand design of novel potent inhibitors of tankyrases.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		H1031 G1032 P1034 A1049 Y1050 Y1060 S1068 Y1071 I1075
Binding residue
(residue number reindexed from 1)		H80 G81 P83 A98 Y99 Y109 S117 Y120 I124
Annotation score1
Binding affinityMOAD: Kd=0.28uM
PDBbind-CN: -logKd/Ki=6.55,Kd=0.28uM
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:4iue, PDBe:4iue, PDBj:4iue
PDBsum4iue
PubMed23672613
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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