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4w4t

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<StructureSection load='4w4t' size='340' side='right'caption='[[4w4t]], [[Resolution|resolution]] 1.84&Aring;' scene=''>
<StructureSection load='4w4t' size='340' side='right'caption='[[4w4t]], [[Resolution|resolution]] 1.84&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4w4t]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/"chondromyces_aurantiacus"_(berkeley_and_curtis)_thaxter_1892 "chondromyces aurantiacus" (berkeley and curtis) thaxter 1892]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4W4T OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4W4T FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4w4t]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Stigmatella_aurantiaca Stigmatella aurantiaca]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4W4T OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4W4T 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=ACT:ACETATE+ION'>ACT</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]] 1.845&#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=MSE:SELENOMETHIONINE'>MSE</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=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=MSE:SELENOMETHIONINE'>MSE</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4u7w|4u7w]]</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=4w4t FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4w4t OCA], [https://pdbe.org/4w4t PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4w4t RCSB], [https://www.ebi.ac.uk/pdbsum/4w4t PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4w4t ProSAT]</span></td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">mxaA ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=41 "Chondromyces aurantiacus" (Berkeley and Curtis) Thaxter 1892])</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=4w4t FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4w4t OCA], [http://pdbe.org/4w4t PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4w4t RCSB], [http://www.ebi.ac.uk/pdbsum/4w4t PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4w4t ProSAT]</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/Q93TX2_STIAU Q93TX2_STIAU]
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The terminal reductase (R) domain from the non-ribosomal peptide synthetase (NRPS) module MxaA in Stigmatella aurantiaca Sga15 catalyzes a non-processive four-electron reduction to produce the myxalamide family of secondary metabolites. Despite widespread use in nature, a lack of structural and mechanistic information concerning reductive release from polyketide synthase (PKS) and NRPS assembly lines principally limits our ability to redesign R domains with altered or improved activity. Here we report crystal structures for MxaA R, both in the absence and, for the first time, in the presence of the NADPH cofactor. Molecular dynamics simulations were employed to provide a deeper understanding of this domain and further identify residues critical for structural integrity, substrate binding, and catalysis. Aggregate computational and structural findings provided a basis for mechanistic investigations and, in the process, delivered a rationally altered variant with improved activity toward highly reduced substrates.
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Comprehensive Structural and Biochemical Analysis of the Terminal Myxalamid Reductase Domain for the Engineered Production of Primary Alcohols.,Barajas JF, Phelan RM, Schaub AJ, Kliewer JT, Kelly PJ, Jackson DR, Luo R, Keasling JD, Tsai SC Chem Biol. 2015 Jul 29. pii: S1074-5521(15)00248-3. doi:, 10.1016/j.chembiol.2015.06.022. PMID:26235055<ref>PMID:26235055</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 4w4t" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Large Structures]]
[[Category: Large Structures]]
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[[Category: Barajas, J F]]
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[[Category: Stigmatella aurantiaca]]
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[[Category: Keasling, J D]]
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[[Category: Barajas JF]]
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[[Category: Kliewer, J]]
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[[Category: Keasling JD]]
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[[Category: Luo, R]]
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[[Category: Kliewer J]]
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[[Category: Phelan, R M]]
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[[Category: Luo R]]
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[[Category: Schaub, A J]]
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[[Category: Phelan RM]]
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[[Category: Tsai, S C]]
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[[Category: Schaub AJ]]
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[[Category: Non-ribosomal peptide]]
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[[Category: Tsai SC]]
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[[Category: Non-ribosomal peptide synthetase]]
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[[Category: Oxidoreductase]]
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[[Category: Polyketide]]
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[[Category: Polyketide synthase]]
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[[Category: Reductase]]
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[[Category: Rossmann fold]]
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[[Category: Short-chain dehydrogenase]]
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[[Category: Thioesterase]]
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Current revision

The crystal structure of the terminal R domain from the myxalamid PKS-NRPS biosynthetic pathway

PDB ID 4w4t

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