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4ftw

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==Crystal structure of a carboxyl esterase N110C/L145H at 2.3 angstrom resolution==
==Crystal structure of a carboxyl esterase N110C/L145H at 2.3 angstrom resolution==
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<StructureSection load='4ftw' size='340' side='right' caption='[[4ftw]], [[Resolution|resolution]] 2.30&Aring;' scene=''>
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<StructureSection load='4ftw' size='340' side='right'caption='[[4ftw]], [[Resolution|resolution]] 2.30&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4ftw]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Rhodobacter_sphaeroides_2.4.1 Rhodobacter sphaeroides 2.4.1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4FTW OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4FTW FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4ftw]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Cereibacter_sphaeroides_2.4.1 Cereibacter sphaeroides 2.4.1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4FTW OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4FTW 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=3CM:3-CYCLOHEXYLPROPYL+4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE'>3CM</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=PIN:PIPERAZINE-N,N-BIS(2-ETHANESULFONIC+ACID)'>PIN</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]] 2.3&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4fhz|4fhz]]</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=3CM:3-CYCLOHEXYLPROPYL+4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE'>3CM</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=PIN:PIPERAZINE-N,N-BIS(2-ETHANESULFONIC+ACID)'>PIN</scene></td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">CGMCC1.1737, RHOS4_13150, RSP_2728 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=272943 Rhodobacter sphaeroides 2.4.1])</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=4ftw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ftw OCA], [https://pdbe.org/4ftw PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4ftw RCSB], [https://www.ebi.ac.uk/pdbsum/4ftw PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4ftw 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/Carboxylesterase Carboxylesterase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.1.1 3.1.1.1] </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=4ftw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ftw OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4ftw RCSB], [http://www.ebi.ac.uk/pdbsum/4ftw 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/Q3J2V1_CERS4 Q3J2V1_CERS4]
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The present work created an esterase variant from Rhodobacter sphaeroides (RspE) with enhanced selectivity in hydrolytic kinetic resolutions by directed evolution. A "model" substrate, methyl mandelate, was introduced in the high-throughput screening procedure. E values of a variant CH (Asn62Cys/Leu145His) for six different esters were 10-83, which were a relative improvement compared to 2-20 for the wild type. Our subsequent crystal structure interpretation and molecular dynamics simulations helped shed light on the source of enantioselectivity modified by directed evolution. Though mutations displayed no "direct" interaction with the substrate, they were hypothesized to strengthen the intramolecular interaction in the catalytic cavity of variant. Conformation analysis revealed that the enhanced enantioselectivity of variant CH for the seven substrates applied in this study was derived from the decrease in size of the substrate binding pocket.
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Enhanced enantioselectivity of a carboxyl esterase from Rhodobacter sphaeroides by directed evolution.,Ma J, Wu L, Guo F, Gu J, Tang X, Jiang L, Liu J, Zhou J, Yu H Appl Microbiol Biotechnol. 2012 Sep 19. PMID:22987200<ref>PMID:22987200</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: Carboxylesterase]]
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[[Category: Cereibacter sphaeroides 2 4.1]]
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[[Category: Rhodobacter sphaeroides 2 4.1]]
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[[Category: Large Structures]]
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[[Category: Ma, J]]
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[[Category: Ma J]]
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[[Category: Wu, L]]
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[[Category: Wu L]]
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[[Category: Yu, H]]
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[[Category: Yu H]]
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[[Category: Zhou, J]]
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[[Category: Zhou J]]
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[[Category: Alpha/beta hydrolase superfamily]]
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[[Category: Esterase]]
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[[Category: Hydrolase]]
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Current revision

Crystal structure of a carboxyl esterase N110C/L145H at 2.3 angstrom resolution

PDB ID 4ftw

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