Structure of PDB 3udd Chain A Binding Site BS02

Receptor Information
>3udd Chain A (length=204) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVV
NKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRV
TLGKSFLQFSTIKMAHAPPGHHSVIGRYAEYVIYRGEQAYPEYLITYQIM
KPEA
Ligand information
Ligand ID34M
InChIInChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-6-10-17(27-3)11-7-15)29-12-18-21-19(24-28-18)14-4-8-16(26-2)9-5-14/h4-11H,12H2,1-3H3
InChIKeyLQZSHPITKSPDLC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc(cc1)n2c(C)nnc2SCc3onc(n3)c4ccc(OC)cc4
ACDLabs 12.01n1c(onc1c2ccc(OC)cc2)CSc4nnc(n4c3ccc(OC)cc3)C
OpenEye OEToolkits 1.7.2Cc1nnc(n1c2ccc(cc2)OC)SCc3nc(no3)c4ccc(cc4)OC
FormulaC20 H19 N5 O3 S
Name3-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole
ChEMBLCHEMBL1898239
DrugBank
ZINCZINC000006804365
PDB chain3udd Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3udd [1,2,4]triazol-3-ylsulfanylmethyl)-3-phenyl-[1,2,4]oxadiazoles: antagonists of the Wnt pathway that inhibit tankyrases 1 and 2 via novel adenosine pocket binding.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H1184 P1187 F1188 A1191 I1192 F1197 D1198 H1201 Y1203 Y1213 G1227 I1228
Binding residue
(residue number reindexed from 1)		H80 P83 F84 A87 I88 F93 D94 H97 Y99 Y109 G123 I124
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.10,Kd=79nM
BindingDB: Kd=79nM
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:3udd, PDBe:3udd, PDBj:3udd
PDBsum3udd
PubMed22260203
UniProtO95271|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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