Structure of PDB 4pns Chain B Binding Site BS02

Receptor Information
>4pns Chain B (length=200) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQGDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLW
ERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYGGMFGA
GIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSF
LQFSAMKMAHSPPGHHSVTGRPGLALAEYVIYRGEQAYPEYLITYQIMRP
Ligand information
Ligand ID32Y
InChIInChI=1S/C9H6INO2/c10-9-5-1-4-8(12)13-7(5)3-2-6(9)11/h1-4H,11H2
InChIKeyWWRAFPGUBABZSD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc2OC(=O)C=Cc2c1I
OpenEye OEToolkits 1.9.2c1cc2c(c(c1N)I)C=CC(=O)O2
ACDLabs 12.01Ic2c(ccc1OC(=O)C=Cc12)N
FormulaC9 H6 I N O2
Name6-amino-5-iodo-2H-chromen-2-one
ChEMBLCHEMBL4570898
DrugBank
ZINCZINC000000016193
PDB chain4pns Chain B Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pns Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1060 S1068 Y1071 E1138
Binding residue
(residue number reindexed from 1)		H75 G76 Y103 S111 Y114 E178
Annotation score1
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:4pns, PDBe:4pns, PDBj:4pns
PDBsum4pns
PubMed25286857
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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