Structure of PDB 4i9i Chain C Binding Site BS02

Receptor Information
>4i9i Chain C (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGTILLDLAPEDKEYQSVEEEMQSTIREHRDGAGGIFNRYNVIRIQKVVN
KKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYIG
GMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVT
LGKSFLQFSTMKMAHAPPGHHSVIGRPSVNGLAYAEYVIYRGEQAYPEYL
ITYQIMKPE
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 C 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 I1192 G1196 D1198 H1201 I1212 Y1213 F1214 A1215 S1221 Y1224 E1291
Binding residue
(residue number reindexed from 1)		H79 G80 F83 I87 G91 D93 H96 I107 Y108 F109 A110 S116 Y119 E186
Annotation score1
Binding affinityMOAD: 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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