Structure of PDB 4tju Chain A Binding Site BS02

Receptor Information
>4tju Chain A (length=197) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHR
RKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAIGGMFGAGIYFAE
NSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM
KMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRP
Ligand information
Ligand IDCNQ
InChIInChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)
InChIKeyFLYGLPYJEQPCFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1cccc2ncc(nc12)c3ccc(Cl)cc3
OpenEye OEToolkits 1.5.0c1cc(c2c(c1)ncc(n2)c3ccc(cc3)Cl)C(=O)N
ACDLabs 10.04Clc3ccc(c1nc2c(cccc2nc1)C(=O)N)cc3
FormulaC15 H10 Cl N3 O
Name3-(4-CHLOROPHENYL)QUINOXALINE-5-CARBOXAMIDE;
2-(4-CHLOROPHENYL)-5-QUINOXALINECARBOXAMIDE
ChEMBL
DrugBankDB03509
ZINCZINC000001489510
PDB chain4tju Chain A Residue 1202 [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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PDB4tju Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Resolution1.57 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1060 F1061 K1067 S1068 Y1071 I1075 E1138
Binding residue
(residue number reindexed from 1)		H69 G70 Y97 F98 K104 S105 Y108 I112 E175
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.44,IC50=3.6uM
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:4tju, PDBe:4tju, PDBj:4tju
PDBsum4tju
PubMed25286857
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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