Structure of PDB 4l0s Chain A Binding Site BS01

Receptor Information
>4l0s Chain A (length=161) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSA
Ligand information
Ligand ID1UZ
InChIInChI=1S/C16H9NO2/c17-10-11-5-7-12(8-6-11)16-9-14(18)13-3-1-2-4-15(13)19-16/h1-9H
InChIKeyVDQXIGZGRYCKAE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N#Cc3ccc(C=2Oc1ccccc1C(=O)C=2)cc3
CACTVS 3.370O=C1C=C(Oc2ccccc12)c3ccc(cc3)C#N
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C#N
FormulaC16 H9 N O2
Name4-(4-oxo-4H-chromen-2-yl)benzonitrile
ChEMBLCHEMBL2431802
DrugBank
ZINCZINC000039119560
PDB chain4l0s Chain A 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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PDB4l0s Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1050 Y1060 A1062 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 Y99 Y109 A111 S117 Y120
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.84,IC50=145nM
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:4l0s, PDBe:4l0s, PDBj:4l0s
PDBsum4l0s
PubMed24116873
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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