2f18
From Proteopedia
|
GOLGI ALPHA-MANNOSIDASE II complex with (2R,3R,4S)-2-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol
Overview
Golgi alpha-mannosidase II (GMII), a zinc-dependent glycosyl hydrolase, is, a promising target for drug development in anti-tumor therapies. Using, X-ray crystallography, we have determined the structure of Drosophila, melanogaster GMII (dGMII) complexed with three different inhibitors, exhibiting IC50's ranging from 80 to 1000 microM. These structures, along, with those of seven other available dGMII/inhibitor complexes, were then, used as a basis for the evaluation of seven docking programs (GOLD, Glide, FlexX, AutoDock, eHiTS, LigandFit, and FITTED). We found that small, inhibitors could be accurately docked by most of the software, while, docking of larger compounds (i.e., those with extended aromatic cycles or, long aliphatic chains) was more problematic. Overall, Glide provided the, best docking results, with the most accurately predicted binding around, the active site zinc atom. Further evaluation of Glide's performance, revealed its ability to extract active compounds from a benchmark library, of decoys.
About this Structure
2F18 is a Single protein structure of sequence from Drosophila melanogaster with , , , and as ligands. Active as Mannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase, with EC number 3.2.1.114 Full crystallographic information is available from OCA.
Reference
Evaluation of docking programs for predicting binding of Golgi alpha-mannosidase II inhibitors: a comparison with crystallography., Englebienne P, Fiaux H, Kuntz DA, Corbeil CR, Gerber-Lemaire S, Rose DR, Moitessier N, Proteins. 2007 Oct 1;69(1):160-76. PMID:17557336
Page seeded by OCA on Wed Jan 23 12:40:32 2008
