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3wqq

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==Crystal structure of PfDXR complexed with inhibitor-3==
==Crystal structure of PfDXR complexed with inhibitor-3==
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<StructureSection load='3wqq' size='340' side='right' caption='[[3wqq]], [[Resolution|resolution]] 2.25&Aring;' scene=''>
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<StructureSection load='3wqq' size='340' side='right'caption='[[3wqq]], [[Resolution|resolution]] 2.25&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3wqq]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3WQQ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3WQQ FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3wqq]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Plasmodium_falciparum_HB3 Plasmodium falciparum HB3]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3WQQ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3WQQ FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=IB3:[(1S)-4-[HYDROXY(METHYL)AMINO]-1-(4-METHYLPHENYL)-4-OXOBUTYL]PHOSPHONIC+ACID'>IB3</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene></td></tr>
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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]] 2.25&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3wqr|3wqr]], [[3wqs|3wqs]]</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=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=IB3:[(1S)-4-[HYDROXY(METHYL)AMINO]-1-(4-METHYLPHENYL)-4-OXOBUTYL]PHOSPHONIC+ACID'>IB3</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene></td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[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] </span></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=3wqq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3wqq OCA], [https://pdbe.org/3wqq PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3wqq RCSB], [https://www.ebi.ac.uk/pdbsum/3wqq PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3wqq ProSAT]</span></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3wqq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3wqq OCA], [http://pdbe.org/3wqq PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3wqq RCSB], [http://www.ebi.ac.uk/pdbsum/3wqq PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3wqq ProSAT]</span></td></tr>
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</table>
</table>
== Function ==
== Function ==
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[[http://www.uniprot.org/uniprot/DXR_PLAFX DXR_PLAFX]] Catalyzes the NADP-dependent rearrangement and reduction of 1-deoxy-D-xylulose-5-phosphate (DXP) to 2-C-methyl-D-erythritol 4-phosphate (MEP).<ref>PMID:10477522</ref>
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[https://www.uniprot.org/uniprot/DXR_PLAFX DXR_PLAFX] Catalyzes the NADP-dependent rearrangement and reduction of 1-deoxy-D-xylulose-5-phosphate (DXP) to 2-C-methyl-D-erythritol 4-phosphate (MEP).<ref>PMID:10477522</ref>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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1-Deoxy-d-xylulose 5-phosphate reductoisomerase of Plasmodium falciparum (PfIspC, PfDxr), believed to be the rate-limiting enzyme of the nonmevalonate pathway of isoprenoid biosynthesis (MEP pathway), is a clinically validated antimalarial target. The enzyme is efficiently inhibited by the natural product fosmidomycin. To gain new insights into the structure activity relationships of reverse fosmidomycin analogs, several reverse analogs of fosmidomycin were synthesized and biologically evaluated. The 4-methoxyphenyl substituted derivative 2c showed potent inhibition of PfIspC as well as of P. falciparum growth and was more than one order of magnitude more active than fosmidomycin. The binding modes of three new derivatives in complex with PfIspC, reduced nicotinamide adenine dinucleotide phosphate, and Mg(2+) were determined by X-ray structure analysis. Notably, PfIspC selectively binds the S-enantiomers of the study compounds.
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Binding Modes of Reverse Fosmidomycin Analogs toward the Antimalarial Target IspC.,Konzuch S, Umeda T, Held J, Hahn S, Brucher K, Lienau C, Behrendt CT, Grawert T, Bacher A, Illarionov B, Fischer M, Mordmuller B, Tanaka N, Kurz T J Med Chem. 2014 Nov 13;57(21):8827-38. doi: 10.1021/jm500850y. Epub 2014 Oct 20. PMID:25254502<ref>PMID:25254502</ref>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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<div class="pdbe-citations 3wqq" style="background-color:#fffaf0;"></div>
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==See Also==
==See Also==
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*[[DXP reductoisomerase|DXP reductoisomerase]]
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*[[DXP reductoisomerase 3D Structures|DXP reductoisomerase 3D Structures]]
== References ==
== References ==
<references/>
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: 1-deoxy-D-xylulose-5-phosphate reductoisomerase]]
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[[Category: Large Structures]]
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[[Category: Tanaka, N]]
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[[Category: Plasmodium falciparum HB3]]
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[[Category: Umeda, T]]
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[[Category: Tanaka N]]
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[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]
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[[Category: Umeda T]]
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[[Category: Reductoisomerase]]
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Current revision

Crystal structure of PfDXR complexed with inhibitor-3

PDB ID 3wqq

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