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Structure of PDB 5nsp Chain B Binding Site BS02

Receptor Information
>5nsp 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 ID97E
InChIInChI=1S/C26H15ClN8O/c27-19-3-1-2-4-22(19)35-24(32-33-25(35)20-11-12-29-15-30-20)17-6-8-18(9-7-17)34-23-10-5-16(14-28)13-21(23)31-26(34)36/h1-13,15H,(H,31,36)
InChIKeyGQOVEMXVWLBEGU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)n2c(nnc2c3ccncn3)c4ccc(cc4)N5c6ccc(cc6NC5=O)C#N)Cl
CACTVS 3.385Clc1ccccc1n2c(nnc2c3ccncn3)c4ccc(cc4)N5C(=O)Nc6cc(ccc56)C#N
FormulaC26 H15 Cl N8 O
Name1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile
ChEMBLCHEMBL4064869
DrugBank
ZINC
PDB chain5nsp 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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PDB5nsp Discovery of a Novel Series of Tankyrase Inhibitors by a Hybridization Approach.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H1031 S1033 F1035 I1039 F1044 D1045 H1048 A1049 I1051 Y1060 Y1071 I1075
Binding residue
(residue number reindexed from 1)		H80 S82 F84 I88 F93 D94 H97 A98 I100 Y109 Y120 I124
Annotation score1
Binding affinityMOAD: ic50=0.34uM
PDBbind-CN: -logKd/Ki=6.47,IC50=0.34uM
BindingDB: IC50=>10000nM
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:5nsp, PDBe:5nsp, PDBj:5nsp
PDBsum5nsp
PubMed29155568
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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