3sk0

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==structure of Rhodococcus rhodochrous haloalkane dehalogenase DhaA mutant DhaA12==
==structure of Rhodococcus rhodochrous haloalkane dehalogenase DhaA mutant DhaA12==
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<StructureSection load='3sk0' size='340' side='right' caption='[[3sk0]], [[Resolution|resolution]] 1.78&Aring;' scene=''>
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<StructureSection load='3sk0' size='340' side='right'caption='[[3sk0]], [[Resolution|resolution]] 1.78&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3sk0]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/"bacterium_mycoides_roseum"_grotenfelt_1889 "bacterium mycoides roseum" grotenfelt 1889]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3SK0 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3SK0 FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3sk0]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Rhodococcus_rhodochrous Rhodococcus rhodochrous]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3SK0 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3SK0 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=CL:CHLORIDE+ION'>CL</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]] 1.78&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[1bn6|1bn6]], [[1cqw|1cqw]]</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=CL:CHLORIDE+ION'>CL</scene></td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">dhaA ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1829 "Bacterium mycoides roseum" Grotenfelt 1889])</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=3sk0 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3sk0 OCA], [https://pdbe.org/3sk0 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3sk0 RCSB], [https://www.ebi.ac.uk/pdbsum/3sk0 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3sk0 ProSAT]</span></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/Haloalkane_dehalogenase Haloalkane dehalogenase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.8.1.5 3.8.1.5] </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=3sk0 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3sk0 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3sk0 RCSB], [http://www.ebi.ac.uk/pdbsum/3sk0 PDBsum]</span></td></tr>
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</table>
</table>
== Function ==
== Function ==
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[[http://www.uniprot.org/uniprot/DHAA_RHORH DHAA_RHORH]] Catalyzes hydrolytic cleavage of carbon-halogen bonds in halogenated aliphatic compounds, leading to the formation of the corresponding primary alcohols, halide ions and protons. Expresses halogenase activity against 1-chloroalkanes of chain length C3 to C10, and also shows a very weak activity with 1,2-dichloroethane.
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[https://www.uniprot.org/uniprot/DHAA_RHORH DHAA_RHORH] Catalyzes hydrolytic cleavage of carbon-halogen bonds in halogenated aliphatic compounds, leading to the formation of the corresponding primary alcohols, halide ions and protons. Expresses halogenase activity against 1-chloroalkanes of chain length C3 to C10, and also shows a very weak activity with 1,2-dichloroethane.
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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We emphasize the importance of dynamics and hydration for enzymatic catalysis and protein design by transplanting the active site from a haloalkane dehalogenase with high enantioselectivity to nonselective dehalogenase. Protein crystallography confirms that the active site geometry of the redesigned dehalogenase matches that of the target, but its enantioselectivity remains low. Time-dependent fluorescence shifts and computer simulations revealed that dynamics and hydration at the tunnel mouth differ substantially between the redesigned and target dehalogenase.
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Dynamics and hydration explain failed functional transformation in dehalogenase design.,Sykora J, Brezovsky J, Koudelakova T, Lahoda M, Fortova A, Chernovets T, Chaloupkova R, Stepankova V, Prokop Z, Smatanova IK, Hof M, Damborsky J Nat Chem Biol. 2014 Jun;10(6):428-30. doi: 10.1038/nchembio.1502. Epub 2014 Apr, 13. PMID:24727901<ref>PMID:24727901</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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==See Also==
==See Also==
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*[[Dehalogenase|Dehalogenase]]
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*[[Dehalogenase 3D structures|Dehalogenase 3D structures]]
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Bacterium mycoides roseum grotenfelt 1889]]
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[[Category: Large Structures]]
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[[Category: Haloalkane dehalogenase]]
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[[Category: Rhodococcus rhodochrous]]
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[[Category: Damborsky, J]]
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[[Category: Damborsky J]]
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[[Category: Koudelakova, T]]
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[[Category: Koudelakova T]]
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[[Category: Kuta-Smatanova, I]]
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[[Category: Kuta-Smatanova I]]
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[[Category: Lahoda, M]]
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[[Category: Lahoda M]]
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[[Category: Mesters, J]]
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[[Category: Mesters J]]
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[[Category: Stsiapanava, A]]
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[[Category: Stsiapanava A]]
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[[Category: Alpha/beta-hydrolase fold]]
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[[Category: Catalytic pentad]]
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[[Category: Halide binding]]
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[[Category: Hydrolase]]
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[[Category: Hydrolytic dehalogenation]]
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Current revision

structure of Rhodococcus rhodochrous haloalkane dehalogenase DhaA mutant DhaA12

PDB ID 3sk0

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OCA

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