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4ega

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==Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1320==
==Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1320==
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<StructureSection load='4ega' size='340' side='right' caption='[[4ega]], [[Resolution|resolution]] 2.70&Aring;' scene=''>
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<StructureSection load='4ega' size='340' side='right'caption='[[4ega]], [[Resolution|resolution]] 2.70&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4ega]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Trypanosoma_brucei_brucei_strain_927/4_gutat10.1 Trypanosoma brucei brucei strain 927/4 gutat10.1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EGA OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4EGA FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4ega]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Trypanosoma_brucei_brucei_TREU927 Trypanosoma brucei brucei TREU927]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EGA OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4EGA 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=0P8:2-({3-[(3,5-DIBROMO-2-METHOXYBENZYL)AMINO]PROPYL}AMINO)QUINOLIN-4(1H)-ONE'>0P8</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MET:METHIONINE'>MET</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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]] 2.698&#8491;</td></tr>
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<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=CAS:S-(DIMETHYLARSENIC)CYSTEINE'>CAS</scene></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=0P8:2-({3-[(3,5-DIBROMO-2-METHOXYBENZYL)AMINO]PROPYL}AMINO)QUINOLIN-4(1H)-ONE'>0P8</scene>, <scene name='pdbligand=CAS:S-(DIMETHYLARSENIC)CYSTEINE'>CAS</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MET:METHIONINE'>MET</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4eg1|4eg1]], [[4eg3|4eg3]], [[4eg4|4eg4]], [[4eg5|4eg5]], [[4eg6|4eg6]], [[4eg7|4eg7]], [[4eg8|4eg8]]</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=4ega FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ega OCA], [https://pdbe.org/4ega PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4ega RCSB], [https://www.ebi.ac.uk/pdbsum/4ega PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4ega ProSAT]</span></td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">Tb10.70.6470 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=999953 Trypanosoma brucei brucei strain 927/4 GUTat10.1])</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/Methionine--tRNA_ligase Methionine--tRNA ligase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=6.1.1.10 6.1.1.10] </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=4ega FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ega OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4ega RCSB], [http://www.ebi.ac.uk/pdbsum/4ega PDBsum]</span></td></tr>
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</table>
</table>
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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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[https://www.uniprot.org/uniprot/Q38C91_TRYB2 Q38C91_TRYB2]
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To guide development of new drugs targeting methionyl-tRNA synthetase (MetRS) for treatment of human African trypanosomiasis, crystal structure determinations of Trypanosoma brucei MetRS in complex with its substrate methionine and its intermediate product methionyl-adenylate were followed by those of the enzyme in complex with high-affinity aminoquinolone inhibitors via soaking experiments. Drastic changes in conformation of one of the two enzymes in the asymmetric unit allowed these inhibitors to occupy an enlarged methionine pocket and a new so-called auxiliary pocket. Interestingly, a small low-affinity compound caused the same conformational changes, removed the methionine without occupying the methionine pocket, and occupied the previously not existing auxiliary pocket. Analysis of these structures indicates that the binding of the inhibitors is the result of conformational selection, not induced fit.
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Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection.,Koh CY, Kim JE, Shibata S, Ranade RM, Yu M, Liu J, Gillespie JR, Buckner FS, Verlinde CL, Fan E, Hol WG Structure. 2012 Aug 14. PMID:22902861<ref>PMID:22902861</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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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Methionine--tRNA ligase]]
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[[Category: Large Structures]]
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[[Category: Trypanosoma brucei brucei strain 927/4 gutat10 1]]
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[[Category: Trypanosoma brucei brucei TREU927]]
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[[Category: Fan, E]]
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[[Category: Fan E]]
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[[Category: Hol, W G.J]]
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[[Category: Hol WGJ]]
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[[Category: Kim, J E]]
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[[Category: Kim JE]]
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[[Category: Koh, C Y]]
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[[Category: Koh CY]]
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[[Category: Shibata, S]]
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[[Category: Shibata S]]
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[[Category: Verlinde, C L.M J]]
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[[Category: Verlinde CLMJ]]
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[[Category: Aar]]
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[[Category: Aminoacyl-trna synthetase]]
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[[Category: Atp binding]]
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[[Category: Ligase]]
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[[Category: Ligase-ligase inhibitor complex]]
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[[Category: Metr]]
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[[Category: Nucleotide binding]]
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[[Category: Parasite]]
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[[Category: Protein-inhibitor complex]]
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[[Category: Rossmann fold]]
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[[Category: Rossmann-fold]]
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[[Category: Translation]]
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[[Category: Trna binding]]
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Current revision

Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1320

PDB ID 4ega

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