Structure of PDB 5nob Chain B Binding Site BS01

Receptor Information
>5nob 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
TLGKSFLQFSAMAHSPPGHHSVTGRPLAEYVIYRGEQAYPEYLITYQIMR
PE
Ligand information
Ligand ID92T
InChIInChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
InChIKeyMYNRZMIPPXBMLY-WKILWMFISA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccccc1n2c(nnc2c3ccncn3)[CH]4C[CH](C4)N5C(=O)Nc6cc(ccc56)C#N
CACTVS 3.385Clc1ccccc1n2c(nnc2c3ccncn3)[C@@H]4C[C@H](C4)N5C(=O)Nc6cc(ccc56)C#N
OpenEye OEToolkits 2.0.6c1ccc(c(c1)n2c(nnc2C3CC(C3)N4c5ccc(cc5NC4=O)C#N)c6ccncn6)Cl
FormulaC24 H17 Cl N8 O
Name1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile
ChEMBLCHEMBL4095003
DrugBank
ZINC
PDB chain5nob Chain B Residue 1301 [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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PDB5nob Discovery of a Novel Series of Tankyrase Inhibitors by a Hybridization Approach.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		S1033 F1035 I1039 F1044 D1045 H1048 Y1060 Y1071 I1075
Binding residue
(residue number reindexed from 1)		S82 F84 I88 F93 D94 H97 Y109 Y120 I124
Annotation score1
Binding affinityMOAD: ic50=0.0063uM
BindingDB: IC50=6.3nM
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:5nob, PDBe:5nob, PDBj:5nob
PDBsum5nob
PubMed29155568
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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