7z99 - Revision history

OCA at 08:02, 7 February 2024

2024-02-07T08:02:36Z

←Older revision		Revision as of 08:02, 7 February 2024
Line 4:		Line 4:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[7z99]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Variovorax_paradoxus_EPS Variovorax paradoxus EPS]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7Z99 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7Z99 FirstGlance]. <br>		<table><tr><td colspan='2'>[[7z99]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Variovorax_paradoxus_EPS Variovorax paradoxus EPS]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7Z99 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7Z99 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=IH0:[(S)-methylsulfinyl]benzene'>IH0</scene></td></tr>	+	</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models\|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution\|Resolution]] 1.92Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=IH0:[(S)-methylsulfinyl]benzene'>IH0</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=7z99 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7z99 OCA], [https://pdbe.org/7z99 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7z99 RCSB], [https://www.ebi.ac.uk/pdbsum/7z99 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7z99 ProSAT]</span></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=7z99 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7z99 OCA], [https://pdbe.org/7z99 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7z99 RCSB], [https://www.ebi.ac.uk/pdbsum/7z99 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7z99 ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
	[https://www.uniprot.org/uniprot/E6V140_VARPE E6V140_VARPE]		[https://www.uniprot.org/uniprot/E6V140_VARPE E6V140_VARPE]
-	<div style="background-color:#fffaf0;">
-	== Publication Abstract from PubMed ==
-	Flavoprotein monooxygenases are a versatile group of enzymes for biocatalytic transformations. Among these, group E monooxygenases (GEMs) catalyze enantioselective epoxidation and sulfoxidation reactions. Here, we describe the crystal structure of an indole monooxygenase from the bacterium Variovorax paradoxus EPS, a GEM designated as VpIndA1. Complex structures with substrates reveal productive binding modes that, in conjunction with force-field calculations and rapid mixing kinetics, reveal the structural basis of substrate and stereoselectivity. Structure-based redesign of the substrate cavity yielded variants with new substrate selectivity (for sulfoxidation of benzyl phenyl sulfide) or with greatly enhanced stereospecificity (from 35.1 % to 99.8 % ee for production of (1S,2R) indene oxide). This first determination of the substrate binding mode of GEMs combined with structure-function relationships opens the door for structure-based design of these powerful biocatalysts.
-
-	Structural and Mechanistical Studies on Substrate and Stereo Selectivity of the Indole Monooxygenase VpIndA1: New Avenues for Biocatalytic Epoxidations and Sulfoxidations.,Kratky J, Eggerichs D, Heine T, Hofmann S, Sowa P, Weisse RH, Tischler D, Strater N Angew Chem Int Ed Engl. 2023 Feb 10:e202300657. doi: 10.1002/anie.202300657. PMID:36762980<ref>PMID:36762980</ref>
-
-	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	</div>
-	<div class="pdbe-citations 7z99" style="background-color:#fffaf0;"></div>
-	== References ==
-	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>

OCA at 12:37, 22 February 2023

2023-02-22T12:37:47Z

←Older revision		Revision as of 12:37, 22 February 2023
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 7z99 is ~~ON HOLD until Paper~~ Publication	+	==Crystal structure of F191M variant of Variovorax paradoxus indole monooxygenase (VpIndA1) in complex with methyl phenyl sulfoxide==
		+	<StructureSection load='7z99' size='340' side='right'caption='[[7z99]], [[Resolution\|resolution]] 1.92Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[7z99]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Variovorax_paradoxus_EPS Variovorax paradoxus EPS]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7Z99 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7Z99 FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=IH0:[(S)-methylsulfinyl]benzene'>IH0</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=7z99 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7z99 OCA], [https://pdbe.org/7z99 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7z99 RCSB], [https://www.ebi.ac.uk/pdbsum/7z99 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7z99 ProSAT]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/E6V140_VARPE E6V140_VARPE]
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Flavoprotein monooxygenases are a versatile group of enzymes for biocatalytic transformations. Among these, group E monooxygenases (GEMs) catalyze enantioselective epoxidation and sulfoxidation reactions. Here, we describe the crystal structure of an indole monooxygenase from the bacterium Variovorax paradoxus EPS, a GEM designated as VpIndA1. Complex structures with substrates reveal productive binding modes that, in conjunction with force-field calculations and rapid mixing kinetics, reveal the structural basis of substrate and stereoselectivity. Structure-based redesign of the substrate cavity yielded variants with new substrate selectivity (for sulfoxidation of benzyl phenyl sulfide) or with greatly enhanced stereospecificity (from 35.1 % to 99.8 % ee for production of (1S,2R) indene oxide). This first determination of the substrate binding mode of GEMs combined with structure-function relationships opens the door for structure-based design of these powerful biocatalysts.

-	~~Authors~~:	+	Structural and Mechanistical Studies on Substrate and Stereo Selectivity of the Indole Monooxygenase VpIndA1: New Avenues for Biocatalytic Epoxidations and Sulfoxidations.,Kratky J, Eggerichs D, Heine T, Hofmann S, Sowa P, Weisse RH, Tischler D, Strater N Angew Chem Int Ed Engl. 2023 Feb 10:e202300657. doi: 10.1002/anie.202300657. PMID:36762980<ref>PMID:36762980</ref>

-	~~Description~~:	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased~~ Structures]]	+	</div>
		+	<div class="pdbe-citations 7z99" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Variovorax paradoxus EPS]]
		+	[[Category: Kratky J]]
		+	[[Category: Strater N]]
		+	[[Category: Weisse R]]

OCA: Protected "7z99" [edit=sysop:move=sysop]

2022-03-30T09:48:33Z

Protected "7z99" [edit=sysop:move=sysop]

←Older revision

Revision as of 09:48, 30 March 2022

OCA: New page: '''Unreleased structure''' The entry 7z99 is ON HOLD until Paper Publication Authors: Description: Category: Unreleased Structures

2022-03-30T09:48:32Z

New page: '''Unreleased structure''' The entry 7z99 is ON HOLD until Paper Publication Authors: Description: Category: Unreleased Structures

New page

'''Unreleased structure'''

The entry 7z99 is ON HOLD until Paper Publication

Authors:

Description:
[[Category: Unreleased Structures]]