4y9s - Revision history

OCA at 10:54, 10 January 2024

2024-01-10T10:54:15Z

←Older revision		Revision as of 10:54, 10 January 2024
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	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4y9s]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Solanum_tuberosum Solanum tuberosum]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4Y9S OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4Y9S FirstGlance]. <br>		<table><tr><td colspan='2'>[[4y9s]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Solanum_tuberosum Solanum tuberosum]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4Y9S OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4Y9S FirstGlance]. <br>
-	</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=4y9s FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4y9s OCA], [https://pdbe.org/4y9s PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4y9s RCSB], [https://www.ebi.ac.uk/pdbsum/4y9s PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4y9s ProSAT]</span></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]] 2Å</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=4y9s FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4y9s OCA], [https://pdbe.org/4y9s PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4y9s RCSB], [https://www.ebi.ac.uk/pdbsum/4y9s PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4y9s ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==

OCA at 08:04, 3 May 2023

2023-05-03T08:04:34Z

←Older revision		Revision as of 08:04, 3 May 2023
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	<StructureSection load='4y9s' size='340' side='right'caption='[[4y9s]], [[Resolution\|resolution]] 2.00Å' scene=''>		<StructureSection load='4y9s' size='340' side='right'caption='[[4y9s]], [[Resolution\|resolution]] 2.00Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4y9s]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4Y9S OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4Y9S FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4y9s]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Solanum_tuberosum Solanum tuberosum]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4Y9S OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4Y9S FirstGlance]. <br>
-	</td></tr>~~<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3cxu\|3cxu]], [[2cjp\|2cjp]]</td></tr>~~	+	</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=4y9s FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4y9s OCA], [https://pdbe.org/4y9s PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4y9s RCSB], [https://www.ebi.ac.uk/pdbsum/4y9s PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4y9s ProSAT]</span></td></tr>
-	<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=4y9s FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4y9s OCA], [~~http~~://pdbe.org/4y9s PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=4y9s RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/4y9s PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=4y9s ProSAT]</span></td></tr>	+
	</table>		</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/Q41415_SOLTU Q41415_SOLTU]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
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	</StructureSection>		</StructureSection>
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: ~~Mowbray, S L~~]]	+	[[Category: Solanum tuberosum]]
-	[[Category: ~~Naworyta, A~~]]	+	[[Category: Mowbray SL]]
-	[[Category: ~~Widersten, M~~]]	+	[[Category: Naworyta A]]
-	[[Category: ~~Hydrolase]]~~	+	[[Category: Widersten M]]
-	~~[[Category: Mutation of catalytic residue~~]]	+

OCA at 07:39, 4 March 2020

2020-03-04T07:39:52Z

←Older revision		Revision as of 07:39, 4 March 2020
Line 1:		Line 1:

	==structure of an H300N mutant of potato epoxide hydrolase, StEH1==		==structure of an H300N mutant of potato epoxide hydrolase, StEH1==
-	<StructureSection load='4y9s' size='340' side='right' caption='[[4y9s]], [[Resolution\|resolution]] 2.00Å' scene=''>	+	<StructureSection load='4y9s' size='340' side='right'caption='[[4y9s]], [[Resolution\|resolution]] 2.00Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4y9s]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4Y9S OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4Y9S FirstGlance]. <br>		<table><tr><td colspan='2'>[[4y9s]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4Y9S OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4Y9S FirstGlance]. <br>
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	</div>		</div>
	<div class="pdbe-citations 4y9s" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 4y9s" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Epoxide hydrolase 3D structures\|Epoxide hydrolase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Large Structures]]
	[[Category: Mowbray, S L]]		[[Category: Mowbray, S L]]
	[[Category: Naworyta, A]]		[[Category: Naworyta, A]]

OCA at 16:35, 20 October 2017

2017-10-20T16:35:48Z

←Older revision		Revision as of 16:35, 20 October 2017
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-	'''Unreleased structure'''

-	~~The entry~~ 4y9s is ~~ON HOLD until Paper~~ Publication	+	==structure of an H300N mutant of potato epoxide hydrolase, StEH1==
		+	<StructureSection load='4y9s' size='340' side='right' caption='[[4y9s]], [[Resolution\|resolution]] 2.00Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[4y9s]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4Y9S OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4Y9S FirstGlance]. <br>
		+	</td></tr><tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3cxu\|3cxu]], [[2cjp\|2cjp]]</td></tr>
		+	<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=4y9s FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4y9s OCA], [http://pdbe.org/4y9s PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4y9s RCSB], [http://www.ebi.ac.uk/pdbsum/4y9s PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4y9s ProSAT]</span></td></tr>
		+	</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Potato epoxide hydrolase 1 exhibits rich enantio- and regioselectivity in the hydrolysis of a broad range of substrates. The enzyme can be engineered to increase the yield of optically pure products as a result of changes in both enantio- and regioselectivity. It is thus highly attractive in biocatalysis, particularly for the generation of enantiopure fine chemicals and pharmaceuticals. The present work aims to establish the principles underlying the activity and selectivity of the enzyme through a combined computational, structural, and kinetic study using the substrate trans-stilbene oxide as a model system. Extensive empirical valence bond simulations have been performed on the wild-type enzyme together with several experimentally characterized mutants. We are able to computationally reproduce the differences between the activities of different stereoisomers of the substrate and the effects of mutations of several active-site residues. In addition, our results indicate the involvement of a previously neglected residue, H104, which is electrostatically linked to the general base H300. We find that this residue, which is highly conserved in epoxide hydrolases and related hydrolytic enzymes, needs to be in its protonated form in order to provide charge balance in an otherwise negatively charged active site. Our data show that unless the active-site charge balance is correctly treated in simulations, it is not possible to generate a physically meaningful model for the enzyme that can accurately reproduce activity and selectivity trends. We also expand our understanding of other catalytic residues, demonstrating in particular the role of a noncanonical residue, E35, as a "backup base" in the absence of H300. Our results provide a detailed view of the main factors driving catalysis and regioselectivity in this enzyme and identify targets for subsequent enzyme design efforts.

-	~~Authors: Naworyta~~, A., Mowbray~~, S.L.~~, Widersten, M.	+	Expanding the Catalytic Triad in Epoxide Hydrolases and Related Enzymes.,Amrein BA, Bauer P, Duarte F, Janfalk Carlsson A, Naworyta A, Mowbray SL, Widersten M, Kamerlin SC ACS Catal. 2015 Oct 2;5(10):5702-5713. Epub 2015 Aug 17. PMID:26527505<ref>PMID:26527505</ref>

-	~~Description: structure~~ of ~~an H300N mutant~~ of ~~potato epoxide hydrolase, StEH1~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased Structures~~]]	+	</div>
		+	<div class="pdbe-citations 4y9s" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Mowbray, S L]]
	[[Category: Naworyta, A]]		[[Category: Naworyta, A]]
	[[Category: Widersten, M]]		[[Category: Widersten, M]]
-	[[Category: ~~Mowbray, S.L~~]]	+	[[Category: Hydrolase]]
		+	[[Category: Mutation of catalytic residue]]

OCA at 10:31, 18 March 2015

2015-03-18T10:31:31Z

←Older revision		Revision as of 10:31, 18 March 2015
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 4y9s is ON HOLD	+	The entry 4y9s is ON HOLD until Paper Publication

	Authors: Naworyta, A., Mowbray, S.L., Widersten, M.		Authors: Naworyta, A., Mowbray, S.L., Widersten, M.

OCA: Protected "4y9s" [edit=sysop:move=sysop]

2015-02-25T12:51:59Z

Protected "4y9s" [edit=sysop:move=sysop]

←Older revision

Revision as of 12:51, 25 February 2015

OCA: New page: '''Unreleased structure''' The entry 4y9s is ON HOLD Authors: Naworyta, A., Mowbray, S.L., Widersten, M. Description: structure of an H300N mutant of potato epoxide hydrolase, StEH1 [[...

2015-02-25T12:51:58Z

New page: '''Unreleased structure''' The entry 4y9s is ON HOLD Authors: Naworyta, A., Mowbray, S.L., Widersten, M. Description: structure of an H300N mutant of potato epoxide hydrolase, StEH1 [[...

New page

'''Unreleased structure'''

The entry 4y9s is ON HOLD

Authors: Naworyta, A., Mowbray, S.L., Widersten, M.

Description: structure of an H300N mutant of potato epoxide hydrolase, StEH1
[[Category: Unreleased Structures]]
[[Category: Naworyta, A]]
[[Category: Widersten, M]]
[[Category: Mowbray, S.L]]