Structure of PDB 4tki Chain A Binding Site BS02

Receptor Information
>4tki Chain A (length=199) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTH
RRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYF
AENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFS
AMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRP
Ligand information
Ligand ID33E
InChIInChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)
InChIKeyMDOJTZQKHMAPBK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(cc1C(=O)N)[N+](=O)[O-])I
ACDLabs 12.01Ic1ccc(cc1[N+](=O)[O-])C(=O)N
CACTVS 3.385NC(=O)c1ccc(I)c(c1)[N+]([O-])=O
FormulaC7 H5 I N2 O3
Name4-iodo-3-nitrobenzamide;
Iniparib
ChEMBLCHEMBL1170047
DrugBankDB13877
ZINCZINC000033963533
PDB chain4tki 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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PDB4tki Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1050 Y1060 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H70 G71 Y89 Y99 S107 Y110
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.38,IC50=0.416uM
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:4tki, PDBe:4tki, PDBj:4tki
PDBsum4tki
PubMed25286857
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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