Structure of PDB 4pml Chain A Binding Site BS02

Receptor Information
>4pml Chain A (length=198) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHR
RKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFA
ENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSA
MKMAHSPPGHHSVTGRPSVGLALAEYVIYRGEQAYPEYLITYQIMRPE
Ligand information
Ligand ID3AB
InChIInChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)
InChIKeyGSCPDZHWVNUUFI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)N)C(=O)N
CACTVS 3.341NC(=O)c1cccc(N)c1
ACDLabs 10.04O=C(c1cc(N)ccc1)N
FormulaC7 H8 N2 O
Name3-aminobenzamide
ChEMBLCHEMBL81977
DrugBank
ZINCZINC000000157165
PDB chain4pml 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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PDB4pml Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1060 F1061 K1067 S1068 Y1071 E1138
Binding residue
(residue number reindexed from 1)		H69 G70 Y98 F99 K105 S106 Y109 E175
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=4.52,IC50>30uM
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:4pml, PDBe:4pml, PDBj:4pml
PDBsum4pml
PubMed25286857
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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