3IOM

Crystal structure of Purine Nucleoside Phosphorylase from Mycobacterium tuberculosis in complex with 2'-Deoxyguanosine

Summary for 3IOM

• Entry DOI: 10.2210/pdb3iom/pdb
• Related: 1G2O
• Descriptor: Purine nucleoside phosphorylase, SULFATE ION, 2'-DEOXY-GUANOSINE, ... (4 entities in total)
• Functional Keywords: purine nucleoside phosphorylase, mycobacterium tuberculosis, 2 -deoxyguanosine, glycosyltransferase, transferase
• Biological source: Mycobacterium tuberculosis
• Total number of polymer chains: 2
• Total formula weight: 55925.52

Authors

de Azevedo Jr., W.F.,Basso, L.A.,Santos, D.S. (deposition date: 2009-08-14, release date: 2011-01-12, Last modification date: 2023-09-06)

Primary citation

Ducati, R.G.,Basso, L.A.,Santos, D.S.,de Azevedo, W.F.
Crystallographic and docking studies of purine nucleoside phosphorylase from Mycobacterium tuberculosis.
Bioorg.Med.Chem., 18:4769-4774, 2010

PubMed Abstract: This work describes for the first time the structure of purine nucleoside phosphorylase from Mycobacterium tuberculosis (MtPNP) in complex with sulfate and its natural substrate, 2'-deoxyguanosine, and its application to virtual screening. We report docking studies of a set of molecules against this structure. Application of polynomial empirical scoring function was able to rank docking solutions with good predicting power which opens the possibility to apply this new criterion to analyze docking solutions and screen small-molecule databases for new chemical entities to inhibit MtPNP.

PubMed: 20570524
DOI: 10.1016/j.bmc.2010.05.009

Experimental method

X-RAY DIFFRACTION (2.14 Å)