Structure of PDB 4hlm Chain B Binding Site BS02

Receptor Information
>4hlm Chain B (length=162) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAM
Ligand information
Ligand ID16S
InChIInChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H
InChIKeySRNPMQHYWVKBAV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1ccc(cc1O)C2=CC(=O)c3ccccc3O2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)C=C(O2)c3ccc(c(c3)O)O
ACDLabs 12.01O=C1c3c(OC(=C1)c2ccc(O)c(O)c2)cccc3
FormulaC15 H10 O4
Name2-(3,4-dihydroxyphenyl)-4H-chromen-4-one;
3',4'-Dihydroxyflavone
ChEMBLCHEMBL222556
DrugBank
ZINCZINC000000057659
PDB chain4hlm Chain B 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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PDB4hlm Screening and structural analysis of flavones inhibiting tankyrases.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H1031 G1032 S1033 Y1050 Y1060 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 S82 Y99 Y109 S117 Y120
Annotation score1
Binding affinityBindingDB: IC50=170nM
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:4hlm, PDBe:4hlm, PDBj:4hlm
PDBsum4hlm
PubMed23574272
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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