Structure of PDB 4tki Chain A Binding Site BS04

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 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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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)		K999 C1001 N1002 K1003 W1006 Y1148 E1150
Binding residue
(residue number reindexed from 1)		K38 C40 N41 K42 W45 Y187 E189
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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