Structure of PDB 4i9i Chain A Binding Site BS02

Receptor Information
>4i9i Chain A (length=212) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKV
VNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAY
IGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCR
VTLGKSFLQFSTMKMAHAPPGHHSVIGRPSVNGLAYAEYVIYRGEQAYPE
YLITYQIMKPEH
Ligand information
Ligand ID1DY
InChIInChI=1S/C25H22N4O4/c1-33-21-9-5-4-8-20(21)28-24(31)16-10-12-17(13-11-16)26-23(30)15-14-22-27-19-7-3-2-6-18(19)25(32)29-22/h2-13H,14-15H2,1H3,(H,26,30)(H,28,31)(H,27,29,32)
InChIKeyWWKKOAKRYQQEBT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccccc1NC(=O)c2ccc(NC(=O)CCC3=Nc4ccccc4C(=O)N3)cc2
OpenEye OEToolkits 1.7.6COc1ccccc1NC(=O)c2ccc(cc2)NC(=O)CCC3=Nc4ccccc4C(=O)N3
ACDLabs 12.01O=C(Nc1ccccc1OC)c2ccc(cc2)NC(=O)CCC4=Nc3c(cccc3)C(=O)N4
FormulaC25 H22 N4 O4
NameN-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide
ChEMBLCHEMBL2314698
DrugBank
ZINCZINC000013149824
PDB chain4i9i Chain A Residue 1402 [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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PDB4i9i Discovery of a class of novel tankyrase inhibitors that bind to both the nicotinamide pocket and the induced pocket.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H1184 G1185 F1188 A1191 G1196 D1198 H1201 Y1203 I1212 Y1213 F1214 A1215 S1221 Y1224 E1291
Binding residue
(residue number reindexed from 1)		H81 G82 F85 A88 G93 D95 H98 Y100 I109 Y110 F111 A112 S118 Y121 E188
Annotation score1
Binding affinityMOAD: ic50=0.008uM
PDBbind-CN: -logKd/Ki=8.10,IC50=0.008uM
BindingDB: IC50=8.0nM
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:4i9i, PDBe:4i9i, PDBj:4i9i
PDBsum4i9i
PubMed23316926
UniProtO95271|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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