Structure of PDB 5akw Chain B Binding Site BS02

Receptor Information
>5akw Chain B (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAMMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYL
ITYQIMRPE
Ligand information
Ligand IDNKI
InChIInChI=1S/C14H11ClN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8,13,16H,(H,17,18)/t13-/m0/s1
InChIKeyFPWIEUZTQYJRJZ-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc(cc1)[CH]2NC(=O)c3ccccc3N2
CACTVS 3.385Clc1ccc(cc1)[C@@H]2NC(=O)c3ccccc3N2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)N[C@H](N2)c3ccc(cc3)Cl
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)NC(N2)c3ccc(cc3)Cl
FormulaC14 H11 Cl N2 O
Name(2S)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinazolin-4-one
ChEMBL
DrugBank
ZINCZINC000000094606
PDB chain5akw Chain B Residue 2163 [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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PDB5akw Discovery of Potent and Selective Nonplanar Tankyrase Inhibiting Nicotinamide Mimics.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		H1031 G1032 S1033 Y1050 Y1060 F1061 A1062 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 S82 Y99 Y109 F110 A111 S117 Y120
Annotation score1
Binding affinityMOAD: ic50=410nM
BindingDB: IC50=410nM
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:5akw, PDBe:5akw, PDBj:5akw
PDBsum5akw
PubMed26183543
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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