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1t1r

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[[Image:1t1r.jpg|left|200px]]<br /><applet load="1t1r" size="350" color="white" frame="true" align="right" spinBox="true"
 
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caption="1t1r, resolution 2.3&Aring;" />
 
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'''Crystal Structure of the Reductoisomerase Complexed with a Bisphosphonate'''<br />
 
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==Overview==
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==Crystal Structure of the Reductoisomerase Complexed with a Bisphosphonate==
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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.
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<StructureSection load='1t1r' size='340' side='right'caption='[[1t1r]], [[Resolution|resolution]] 2.30&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[1t1r]] 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=1T1R OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1T1R FirstGlance]. <br>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.3&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=IMB:[(ISOQUINOLIN-1-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC+ACID'>IMB</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=1t1r FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1t1r OCA], [https://pdbe.org/1t1r PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1t1r RCSB], [https://www.ebi.ac.uk/pdbsum/1t1r PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1t1r ProSAT]</span></td></tr>
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</table>
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== Function ==
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[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]
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/t1/1t1r_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</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=1t1r ConSurf].
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<div style="clear:both"></div>
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==About this Structure==
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==See Also==
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1T1R 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 <scene name='pdbligand=SO4:'>SO4</scene> and <scene name='pdbligand=IMB:'>IMB</scene> 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://oca.weizmann.ac.il/oca-bin/ocashort?id=1T1R OCA].
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*[[DXP reductoisomerase 3D Structures|DXP reductoisomerase 3D Structures]]
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__TOC__
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==Reference==
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</StructureSection>
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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]
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[[Category: 1-deoxy-D-xylulose-5-phosphate reductoisomerase]]
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[[Category: Escherichia coli]]
[[Category: Escherichia coli]]
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[[Category: Single protein]]
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[[Category: Large Structures]]
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[[Category: Hara, K.]]
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[[Category: Hara K]]
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[[Category: Jomaa, H.]]
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[[Category: Jomaa H]]
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[[Category: Ohsawa, K.]]
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[[Category: Ohsawa K]]
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[[Category: Oldfield, E.]]
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[[Category: Oldfield E]]
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[[Category: Sanders, J M.]]
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[[Category: Sanders JM]]
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[[Category: Wiesner, J.]]
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[[Category: Wiesner J]]
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[[Category: Yajima, S.]]
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[[Category: Yajima S]]
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[[Category: Yin, F.]]
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[[Category: Yin F]]
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[[Category: IMB]]
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[[Category: SO4]]
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[[Category: three domains]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 15:08:56 2008''
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Current revision

Crystal Structure of the Reductoisomerase Complexed with a Bisphosphonate

PDB ID 1t1r

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