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2f1a

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{{STRUCTURE_2f1a| PDB=2f1a | SCENE= }}
{{STRUCTURE_2f1a| PDB=2f1a | SCENE= }}
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'''GOLGI ALPHA-MANNOSIDASE II COMPLEX WITH (2R,3R,4S)-2-({[(1S)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol'''
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===GOLGI ALPHA-MANNOSIDASE II COMPLEX WITH (2R,3R,4S)-2-({[(1S)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol===
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==Overview==
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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.
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{{ABSTRACT_PUBMED_17557336}}
==About this Structure==
==About this Structure==
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[[Category: Rose, D R.]]
[[Category: Rose, D R.]]
[[Category: Glycosyl hydrolase family 38]]
[[Category: Glycosyl hydrolase family 38]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 03:20:44 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jul 28 15:21:17 2008''

Revision as of 12:21, 28 July 2008

Image:2f1a.png

Template:STRUCTURE 2f1a

GOLGI ALPHA-MANNOSIDASE II COMPLEX WITH (2R,3R,4S)-2-({[(1S)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol

Template:ABSTRACT PUBMED 17557336

About this Structure

2F1A is a Single protein structure of sequence from Drosophila melanogaster. 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

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