1t1s: Difference between revisions

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New page: left|200px<br /><applet load="1t1s" size="450" color="white" frame="true" align="right" spinBox="true" caption="1t1s, resolution 2.4Å" /> '''Crystal Structure of ...
 
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[[Image:1t1s.jpg|left|200px]]<br /><applet load="1t1s" size="450" color="white" frame="true" align="right" spinBox="true"
caption="1t1s, resolution 2.4&Aring;" />
'''Crystal Structure of the Reductoisomerase Complexed with a Bisphosphonate'''<br />


==Overview==
==Crystal Structure of the Reductoisomerase Complexed with a Bisphosphonate==
We have obtained the single-crystal X-ray crystallographic structures of the bisphosphonates [(1-isoquinolinylamino)methylene]-1,1-bisphosphonate and [[(5-chloro-2-pyridinyl)amino]methylene]-1,1-bisphosphonate, bound to the enzyme 1-deoxyxylulose-5-phosphate reductoisomerase (DXR, EC 1.1.1.267, also known as 2-C-methyl-D-erythritol-4-phosphate synthase), an important target for the development of antimalarial drugs. Our results indicate that both bisphosphonates bind into the fosmidomycin binding site. The aromatic groups are in a shallow hydrophobic pocket, and the phosphonate groups are involved in electrostatic interactions with Mg2+ or a cluster of carboxylic acid groups and lysine while the fosmidomycin phosphonate-binding site is occupied by a sulfate ion (as also observed in the DXR/NADP+ structure). The availability of these two new crystal structures opens up the possibility of the further development of bisphosphonates and related systems as DXR inhibitors and, potentially, as antiinfective agents.
<StructureSection load='1t1s' size='340' side='right'caption='[[1t1s]], [[Resolution|resolution]] 2.40&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[1t1s]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Escherichia_coli Escherichia coli]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1T1S OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1T1S FirstGlance]. <br>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.4&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CBQ:[(5-CHLORO-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC+ACID'>CBQ</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=1t1s FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1t1s OCA], [https://pdbe.org/1t1s PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1t1s RCSB], [https://www.ebi.ac.uk/pdbsum/1t1s PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1t1s ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/DXR_ECOLI DXR_ECOLI] Catalyzes the NADP-dependent rearrangement and reduction of 1-deoxy-D-xylulose-5-phosphate (DXP) to 2-C-methyl-D-erythritol 4-phosphate (MEP).[HAMAP-Rule:MF_00183]
== Evolutionary Conservation ==
[[Image:Consurf_key_small.gif|200px|right]]
Check<jmol>
  <jmolCheckbox>
    <scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/t1/1t1s_consurf.spt"</scriptWhenChecked>
    <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
    <text>to colour the structure by Evolutionary Conservation</text>
  </jmolCheckbox>
</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=1t1s ConSurf].
<div style="clear:both"></div>


==About this Structure==
==See Also==
1T1S is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Escherichia_coli Escherichia coli] with SO4, MG and CBQ as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/1-deoxy-D-xylulose-5-phosphate_reductoisomerase 1-deoxy-D-xylulose-5-phosphate reductoisomerase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.267 1.1.1.267] Full crystallographic information is available from [http://ispc.weizmann.ac.il/oca-bin/ocashort?id=1T1S OCA].
*[[DXP reductoisomerase 3D Structures|DXP reductoisomerase 3D Structures]]
 
__TOC__
==Reference==
</StructureSection>
Crystallographic structures of two bisphosphonate:1-deoxyxylulose-5-phosphate reductoisomerase complexes., Yajima S, Hara K, Sanders JM, Yin F, Ohsawa K, Wiesner J, Jomaa H, Oldfield E, J Am Chem Soc. 2004 Sep 8;126(35):10824-5. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=15339150 15339150]
[[Category: 1-deoxy-D-xylulose-5-phosphate reductoisomerase]]
[[Category: Escherichia coli]]
[[Category: Escherichia coli]]
[[Category: Single protein]]
[[Category: Large Structures]]
[[Category: Hara, K.]]
[[Category: Hara K]]
[[Category: Jomaa, H.]]
[[Category: Jomaa H]]
[[Category: Ohsawa, K.]]
[[Category: Ohsawa K]]
[[Category: Oldfield, E.]]
[[Category: Oldfield E]]
[[Category: Sanders, J.M.]]
[[Category: Sanders JM]]
[[Category: Wiesner, J.]]
[[Category: Wiesner J]]
[[Category: Yajima, S.]]
[[Category: Yajima S]]
[[Category: Yin, F.]]
[[Category: Yin F]]
[[Category: CBQ]]
[[Category: MG]]
[[Category: SO4]]
[[Category: three domains]]
 
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