6jss
From Proteopedia
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| - | '''Unreleased structure''' | ||
| - | + | ==Structure of Geobacillus kaustophilus lactonase, Y99P mutant== | |
| + | <StructureSection load='6jss' size='340' side='right'caption='[[6jss]], [[Resolution|resolution]] 2.16Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[6jss]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Geobacillus_kaustophilus_HTA426 Geobacillus kaustophilus HTA426]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6JSS OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6JSS FirstGlance]. <br> | ||
| + | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.16Å</td></tr> | ||
| + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=FE:FE+(III)+ION'>FE</scene>, <scene name='pdbligand=KCX:LYSINE+NZ-CARBOXYLIC+ACID'>KCX</scene>, <scene name='pdbligand=OH:HYDROXIDE+ION'>OH</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr> | ||
| + | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=6jss FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6jss OCA], [https://pdbe.org/6jss PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6jss RCSB], [https://www.ebi.ac.uk/pdbsum/6jss PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6jss ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | == Function == | ||
| + | [https://www.uniprot.org/uniprot/Q5KZU5_GEOKA Q5KZU5_GEOKA] | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | In this work, we present a generalizable directed computational evolution protocol to effectively reduce the sequence space to be explored in rational enzyme design. The protocol involves in silico mutation modeling and substrate docking to rapidly identify mutagenesis hotspots that may enhance an enzyme's substrate binding and overall catalysis. By applying this protocol to a quorum-quenching Geobacillus kaustophilus lactonase, GKL, we generated 1,881 single mutants and docked high-energy intermediates of nine acyl homoserine lactones onto them. We found that Phe28 and Tyr99 were two hotspots that produced most of the predicted top 20 mutants. Of the 180 enzyme-substrate combinations (top 20 mutants x 9 substrates), 51 (28%) exhibited enhanced substrate binding and 22 (12%) had better overall activity when compared with wild-type GKL. X-ray crystallographic studies of Y99C and Y99P provided rationalized explanations for the enhancement in enzyme function and corroborated the utility of the protocol. | ||
| - | + | Directed Computational Evolution of Quorum-Quenching Lactonases from the Amidohydrolase Superfamily.,Go MK, Zhao LN, Xue B, Supekar S, Robinson RC, Fan H, Yew WS Structure. 2020 Apr 6. pii: S0969-2126(20)30093-9. doi:, 10.1016/j.str.2020.03.011. PMID:32320671<ref>PMID:32320671</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | [[Category: | + | </div> |
| - | [[Category: | + | <div class="pdbe-citations 6jss" style="background-color:#fffaf0;"></div> |
| - | [[Category: | + | |
| + | ==See Also== | ||
| + | *[[Phosphotriesterase 3D structures|Phosphotriesterase 3D structures]] | ||
| + | == References == | ||
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Geobacillus kaustophilus HTA426]] | ||
| + | [[Category: Large Structures]] | ||
| + | [[Category: Xue B]] | ||
| + | [[Category: Yew WS]] | ||
Current revision
Structure of Geobacillus kaustophilus lactonase, Y99P mutant
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