1q74

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[[Image:1q74.gif|left|200px]]<br /><applet load="1q74" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:1q74.gif|left|200px]]
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caption="1q74, resolution 1.70&Aring;" />
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'''The Crystal Structure of 1D-myo-inosityl 2-acetamido-2-deoxy-alpha-D-glucopyranoside Deacetylase (MshB)'''<br />
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{{Structure
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|PDB= 1q74 |SIZE=350|CAPTION= <scene name='initialview01'>1q74</scene>, resolution 1.70&Aring;
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|SITE=
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|LIGAND= <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene> and <scene name='pdbligand=PE4:2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL'>PE4</scene>
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|ACTIVITY=
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|GENE= Rv1170 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1773 Mycobacterium tuberculosis])
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}}
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'''The Crystal Structure of 1D-myo-inosityl 2-acetamido-2-deoxy-alpha-D-glucopyranoside Deacetylase (MshB)'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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1Q74 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Mycobacterium_tuberculosis Mycobacterium tuberculosis] with <scene name='pdbligand=ZN:'>ZN</scene> and <scene name='pdbligand=PE4:'>PE4</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1Q74 OCA].
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1Q74 is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Mycobacterium_tuberculosis Mycobacterium tuberculosis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1Q74 OCA].
==Reference==
==Reference==
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Highly diastereoselective 1,3-dipolar cycloaddition reactions of trans-2-methylene-1,3-dithiolane 1,3-dioxide with 3-oxidopyridinium and 3-oxidopyrylium betaines: a route to the tropane skeleton., Aggarwal VK, Grainger RS, Newton GK, Spargo PL, Hobson AD, Adams H, Org Biomol Chem. 2003 Jun 7;1(11):1884-93. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=12945769 12945769]
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Highly diastereoselective 1,3-dipolar cycloaddition reactions of trans-2-methylene-1,3-dithiolane 1,3-dioxide with 3-oxidopyridinium and 3-oxidopyrylium betaines: a route to the tropane skeleton., Aggarwal VK, Grainger RS, Newton GK, Spargo PL, Hobson AD, Adams H, Org Biomol Chem. 2003 Jun 7;1(11):1884-93. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/12945769 12945769]
[[Category: Mycobacterium tuberculosis]]
[[Category: Mycobacterium tuberculosis]]
[[Category: Single protein]]
[[Category: Single protein]]
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[[Category: psi]]
[[Category: psi]]
[[Category: rossmann fold]]
[[Category: rossmann fold]]
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[[Category: structural genomics]]
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[[Category: structural genomic]]
[[Category: tb structural genomics consortium]]
[[Category: tb structural genomics consortium]]
[[Category: tbsgc]]
[[Category: tbsgc]]
[[Category: zinc aminohydrolase]]
[[Category: zinc aminohydrolase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 14:36:34 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 13:33:48 2008''

Revision as of 11:33, 20 March 2008

Image:1q74.gif


PDB ID 1q74

Drag the structure with the mouse to rotate
, resolution 1.70Å
Ligands: and
Gene: Rv1170 (Mycobacterium tuberculosis)
Coordinates: save as pdb, mmCIF, xml



The Crystal Structure of 1D-myo-inosityl 2-acetamido-2-deoxy-alpha-D-glucopyranoside Deacetylase (MshB)


Overview

The C2-symmetric vinyl sulfoxide, trans-2-methylene-1,3-dithiolane 1,3-dioxide, was found to react with a range of 3-oxidopyridinium betaines (bearing different substituents on nitrogen) in high yield and with total diastereoselectivity. A 2.3:1 mixture of regioisomers was formed with all of the 3-oxidopyridinium betaines but the ratio was found to change over prolonged periods of time due to reversibility of the minor regioisomer. 3-Oxidopyridinium betaines bearing methyl substituents at either the 2- or 6-position were also tested in the cycloaddition process. Improved regioselectivity (8:1) and again high diastereoselectivity were observed with the betaine having an additional substituent at the 2-position, but with betaines having a substituent in the 6-position although high regioselectivity was observed (9.9:1), the major isomer was formed with low diastereoselectivity (5.5:4.4). The origin of the regio- and diastereo-selectivity with all the betaines is discussed. Finally, the C2-symmetric vinyl sulfoxide, trans-2-methylene-1,3-dithiolane 1,3-dioxide was reacted with an oxidopyrylium betaine in moderate yield. Good regioselectivity and moderate diastereoselectivity were observed.

About this Structure

1Q74 is a Single protein structure of sequence from Mycobacterium tuberculosis. Full crystallographic information is available from OCA.

Reference

Highly diastereoselective 1,3-dipolar cycloaddition reactions of trans-2-methylene-1,3-dithiolane 1,3-dioxide with 3-oxidopyridinium and 3-oxidopyrylium betaines: a route to the tropane skeleton., Aggarwal VK, Grainger RS, Newton GK, Spargo PL, Hobson AD, Adams H, Org Biomol Chem. 2003 Jun 7;1(11):1884-93. PMID:12945769

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