2f18
From Proteopedia
(New page: 200px<br /><applet load="2f18" size="450" color="white" frame="true" align="right" spinBox="true" caption="2f18, resolution 1.30Å" /> '''GOLGI ALPHA-MANNOSID...) |
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| - | [[Image:2f18.jpg|left|200px]]<br /><applet load="2f18" size=" | + | [[Image:2f18.jpg|left|200px]]<br /><applet load="2f18" size="350" color="white" frame="true" align="right" spinBox="true" |
caption="2f18, resolution 1.30Å" /> | caption="2f18, resolution 1.30Å" /> | ||
'''GOLGI ALPHA-MANNOSIDASE II complex with (2R,3R,4S)-2-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol'''<br /> | '''GOLGI ALPHA-MANNOSIDASE II complex with (2R,3R,4S)-2-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol'''<br /> | ||
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==About this Structure== | ==About this Structure== | ||
| - | 2F18 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Drosophila_melanogaster Drosophila melanogaster] with NAG, PO4, ZN, GB1 and MPD as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/Mannosyl-oligosaccharide_1,3-1,6-alpha-mannosidase Mannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.2.1.114 3.2.1.114] Full crystallographic information is available from [http:// | + | 2F18 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Drosophila_melanogaster Drosophila melanogaster] with <scene name='pdbligand=NAG:'>NAG</scene>, <scene name='pdbligand=PO4:'>PO4</scene>, <scene name='pdbligand=ZN:'>ZN</scene>, <scene name='pdbligand=GB1:'>GB1</scene> and <scene name='pdbligand=MPD:'>MPD</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/Mannosyl-oligosaccharide_1,3-1,6-alpha-mannosidase Mannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.2.1.114 3.2.1.114] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2F18 OCA]. |
==Reference== | ==Reference== | ||
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[[Category: glycosyl hydrolase family 38]] | [[Category: glycosyl hydrolase family 38]] | ||
| - | ''Page seeded by [http:// | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Wed Jan 23 12:40:32 2008'' |
Revision as of 10:40, 23 January 2008
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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
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