Structure of PDB 5aeh Chain B Binding Site BS01

Receptor Information
>5aeh Chain B (length=202) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFMAHSPPGHHSVTGRPLALAEYVIYRGEQAYPEYLITYQIMR
PE
Ligand information
Ligand ID8IR
InChIInChI=1S/C25H19ClN4O3/c1-33-20-12-8-17(9-13-20)24(31)29-19-10-6-18(7-11-19)25(32)30(23-14-15-27-16-28-23)22-5-3-2-4-21(22)26/h2-16H,1H3,(H,29,31)
InChIKeyXGSDYBUNVFYCTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)N(c3ccccc3Cl)c4ccncn4
CACTVS 3.385COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)N(c3ccncn3)c4ccccc4Cl
FormulaC25 H19 Cl N4 O3
NameN-{4-[(2-chlorophenyl)(pyrimidin-4-yl)carbamoyl]phenyl}-4-methoxybenzamide
ChEMBLCHEMBL3752492
DrugBank
ZINCZINC000263621214
PDB chain5aeh Chain B Residue 1170 [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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PDB5aeh Development and Structural Analysis of Adenosine Site Binding Tankyrase Inhibitors.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		S1033 F1035 A1038 I1039 G1043 D1045 H1048 I1059 Y1060 Y1071 I1075
Binding residue
(residue number reindexed from 1)		S82 F84 A87 I88 G92 D94 H97 I108 Y109 Y120 I124
Annotation score1
Binding affinityMOAD: ic50=0.037uM
BindingDB: IC50=37nM
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:5aeh, PDBe:5aeh, PDBj:5aeh
PDBsum5aeh
PubMed26706174
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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