3i1c

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{{STRUCTURE_3i1c| PDB=3i1c | SCENE= }}
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==Crystal Structure of a Novel Engineered Diels-Alderase: DA_20_00_A74I==
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===Crystal Structure of a Novel Engineered Diels-Alderase: DA_20_00_A74I===
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<StructureSection load='3i1c' size='340' side='right' caption='[[3i1c]], [[Resolution|resolution]] 2.20&Aring;' scene=''>
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{{ABSTRACT_PUBMED_20647463}}
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3i1c]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Loligo_vulgaris Loligo vulgaris]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3I1C OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3I1C 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=GOL:GLYCEROL'>GOL</scene></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/Diisopropyl-fluorophosphatase Diisopropyl-fluorophosphatase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.8.2 3.1.8.2] </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=3i1c FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3i1c OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3i1c RCSB], [http://www.ebi.ac.uk/pdbsum/3i1c PDBsum]</span></td></tr>
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</table>
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/i1/3i1c_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/chain_selection.php?pdb_ID=2ata ConSurf].
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<div style="clear:both"></div>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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The Diels-Alder reaction is a cornerstone in organic synthesis, forming two carbon-carbon bonds and up to four new stereogenic centers in one step. No naturally occurring enzymes have been shown to catalyze bimolecular Diels-Alder reactions. We describe the de novo computational design and experimental characterization of enzymes catalyzing a bimolecular Diels-Alder reaction with high stereoselectivity and substrate specificity. X-ray crystallography confirms that the structure matches the design for the most active of the enzymes, and binding site substitutions reprogram the substrate specificity. Designed stereoselective catalysts for carbon-carbon bond-forming reactions should be broadly useful in synthetic chemistry.
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==About this Structure==
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Computational design of an enzyme catalyst for a stereoselective bimolecular Diels-Alder reaction.,Siegel JB, Zanghellini A, Lovick HM, Kiss G, Lambert AR, St Clair JL, Gallaher JL, Hilvert D, Gelb MH, Stoddard BL, Houk KN, Michael FE, Baker D Science. 2010 Jul 16;329(5989):309-13. PMID:20647463<ref>PMID:20647463</ref>
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[[3i1c]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Loligo_vulgaris Loligo vulgaris]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3I1C OCA].
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==Reference==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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<ref group="xtra">PMID:020647463</ref><references group="xtra"/>
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</div>
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== References ==
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<references/>
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__TOC__
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</StructureSection>
[[Category: Diisopropyl-fluorophosphatase]]
[[Category: Diisopropyl-fluorophosphatase]]
[[Category: Loligo vulgaris]]
[[Category: Loligo vulgaris]]
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[[Category: Lambert, A R.]]
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[[Category: Lambert, A R]]
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[[Category: Stoddard, B L.]]
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[[Category: Stoddard, B L]]
[[Category: Beta-propeller]]
[[Category: Beta-propeller]]
[[Category: Hydrolase]]
[[Category: Hydrolase]]
[[Category: Metal-binding]]
[[Category: Metal-binding]]

Revision as of 06:33, 18 December 2014

Crystal Structure of a Novel Engineered Diels-Alderase: DA_20_00_A74I

3i1c, resolution 2.20Å

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