7k4q

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==Crystal structure of Kemp Eliminase HG3 in complex with the transition state analog 6-nitrobenzotriazole==
==Crystal structure of Kemp Eliminase HG3 in complex with the transition state analog 6-nitrobenzotriazole==
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<StructureSection load='7k4q' size='340' side='right'caption='[[7k4q]]' scene=''>
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<StructureSection load='7k4q' size='340' side='right'caption='[[7k4q]], [[Resolution|resolution]] 1.28&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7K4Q OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=7K4Q FirstGlance]. <br>
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<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7K4Q OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7K4Q FirstGlance]. <br>
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</td></tr><tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=7k4q FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7k4q OCA], [http://pdbe.org/7k4q PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=7k4q RCSB], [http://www.ebi.ac.uk/pdbsum/7k4q PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=7k4q ProSAT]</span></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]] 1.28&#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=6NT:6-NITROBENZOTRIAZOLE'>6NT</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=7k4q FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7k4q OCA], [https://pdbe.org/7k4q PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7k4q RCSB], [https://www.ebi.ac.uk/pdbsum/7k4q PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7k4q ProSAT]</span></td></tr>
</table>
</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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The advent of biocatalysts designed computationally and optimized by laboratory evolution provides an opportunity to explore molecular strategies for augmenting catalytic function. Applying a suite of nuclear magnetic resonance, crystallography, and stopped-flow techniques to an enzyme designed for an elementary proton transfer reaction, we show how directed evolution gradually altered the conformational ensemble of the protein scaffold to populate a narrow, highly active conformational ensemble and accelerate this transformation by nearly nine orders of magnitude. Mutations acquired during optimization enabled global conformational changes, including high-energy backbone rearrangements, that cooperatively organized the catalytic base and oxyanion stabilizer, thus perfecting transition-state stabilization. The development of protein catalysts for many chemical transformations could be facilitated by explicitly sampling conformational substates during design and specifically stabilizing productive substates over all unproductive conformations.
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How directed evolution reshapes the energy landscape in an enzyme to boost catalysis.,Otten R, Padua RAP, Bunzel HA, Nguyen V, Pitsawong W, Patterson M, Sui S, Perry SL, Cohen AE, Hilvert D, Kern D Science. 2020 Dec 18;370(6523):1442-1446. doi: 10.1126/science.abd3623. Epub 2020, Nov 19. PMID:33214289<ref>PMID:33214289</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 7k4q" style="background-color:#fffaf0;"></div>
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==See Also==
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*[[Kemp eliminase|Kemp eliminase]]
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== References ==
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<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>

Current revision

Crystal structure of Kemp Eliminase HG3 in complex with the transition state analog 6-nitrobenzotriazole

PDB ID 7k4q

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