4ixt - Revision history

OCA at 15:32, 20 September 2023

2023-09-20T15:32:52Z

← Older revision		Revision as of 15:32, 20 September 2023
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	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4ixt]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Agrobacterium_tumefaciens Agrobacterium tumefaciens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4IXT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4IXT FirstGlance]. <br>		<table><tr><td colspan='2'>[[4ixt]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Agrobacterium_tumefaciens Agrobacterium tumefaciens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4IXT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4IXT FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=1H1:ETHYL+(3R)-4-CYANO-3-HYDROXYBUTANOATE'>1H1</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</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]] 2.49Å</td></tr>
			<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=1H1:ETHYL+(3R)-4-CYANO-3-HYDROXYBUTANOATE'>1H1</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</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=4ixt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ixt OCA], [https://pdbe.org/4ixt PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4ixt RCSB], [https://www.ebi.ac.uk/pdbsum/4ixt PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4ixt 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=4ixt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ixt OCA], [https://pdbe.org/4ixt PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4ixt RCSB], [https://www.ebi.ac.uk/pdbsum/4ixt PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4ixt ProSAT]</span></td></tr>
	</table>		</table>

OCA at 21:19, 16 November 2022

2022-11-16T21:19:19Z

← Older revision		Revision as of 21:19, 16 November 2022
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	==Structure of a 37-fold mutant of halohydrin dehalogenase (HheC) bound to ethyl (R)-4-cyano-3-hydroxybutyrate==		==Structure of a 37-fold mutant of halohydrin dehalogenase (HheC) bound to ethyl (R)-4-cyano-3-hydroxybutyrate==
	<StructureSection load='4ixt' size='340' side='right' caption='[[4ixt]], [[Resolution\|resolution]] 2.49Å' scene=''>		<StructureSection load='4ixt' size='340' side='right'caption='[[4ixt]], [[Resolution\|resolution]] 2.49Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4ixt]] is a 2 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~"achromobacter_radiobacter"_(beijerinck_and_van_delden_1902)_bergey_et_al._1934 "achromobacter radiobacter" (beijerinck and van delden 1902) bergey et al. 1934~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4IXT OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4IXT FirstGlance]. <br>		<table><tr><td colspan='2'>[[4ixt]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Agrobacterium_tumefaciens Agrobacterium tumefaciens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4IXT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4IXT FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=1H1:ETHYL+(3R)-4-CYANO-3-HYDROXYBUTANOATE'>1H1</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>~~</td></tr>~~		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=1H1:ETHYL+(3R)-4-CYANO-3-HYDROXYBUTANOATE'>1H1</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene></td></tr>
	~~<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4iy1\|4iy1]], [[4ixw\|4ixw]]</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=4ixt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ixt OCA], [https://pdbe.org/4ixt PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4ixt RCSB], [https://www.ebi.ac.uk/pdbsum/4ixt PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4ixt ProSAT]</span></td></tr>
	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">hheC ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=358 "Achromobacter radiobacter" (Beijerinck and van Delden 1902) Bergey et al. 1934])</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=4ixt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ixt OCA], [~~http~~://pdbe.org/4ixt PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=4ixt RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/4ixt PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=4ixt ProSAT]</span></td></tr>
	</table>		</table>
			== Function ==
			[https://www.uniprot.org/uniprot/Q93D82_RHIRD Q93D82_RHIRD]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
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	</div>		</div>
	<div class="pdbe-citations 4ixt" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 4ixt" style="background-color:#fffaf0;"></div>

			==See Also==
			*[[Dehalogenase 3D structures\|Dehalogenase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	[[Category: ~~Breuer, M~~]]		[[Category: Agrobacterium tumefaciens]]
	[[Category: ~~Dijkstra, B W~~]]		[[Category: Large Structures]]
	[[Category: ~~Floor, R J]]~~		[[Category: Breuer M]]
	~~[[Category: Hauer, B]]~~		[[Category: Dijkstra BW]]
	~~[[Category: Janssen, D B]]~~		[[Category: Floor RJ]]
	~~[[Category: Jekel, P A]]~~		[[Category: Hauer B]]
	~~[[Category: Schallmey,~~ M]]		[[Category: Janssen DB]]
	[[Category: ~~Wijma, H J~~]]		[[Category: Jekel PA]]
	[[Category: ~~Atorvastatin synthesis~~]]		[[Category: Schallmey M]]
	[[Category: ~~Backbone change~~]]		[[Category: Wijma HJ]]
	[[Category: ~~Coupled mutation~~]]
	[[Category: ~~Cyanolysis~~]]
	[[Category: ~~Dehalogenase~~]]
	[[Category: ~~Directed evolution]]~~
	~~[[Category: Enantioselectivity change]]~~
	~~[[Category: Lyase]]~~
	~~[[Category: Proline-induced]]~~
	~~[[Category: Protein engineering]]~~
	~~[[Category: Short-chain dehydrogenase/reductase enzyme superfamily]]~~
	~~[[Category: Synergistic mutation]]~~
	~~[[Category: Thermostability~~]]

OCA at 20:03, 24 January 2018

2018-01-24T20:03:29Z

← Older revision		Revision as of 20:03, 24 January 2018
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	</div>		</div>
	<div class="pdbe-citations 4ixt" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 4ixt" style="background-color:#fffaf0;"></div>

	~~==See Also==~~
	*[[Dehalogenase\|Dehalogenase]]
	== References ==		== References ==
	<references/>		<references/>

OCA at 08:25, 5 August 2016

2016-08-05T08:25:17Z

← Older revision		Revision as of 08:25, 5 August 2016
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	~~{{STRUCTURE_4ixt\| PDB=4ixt \| SCENE= }}~~
	~~===Structure of a 37-fold mutant of halohydrin dehalogenase (HheC) bound to ethyl (R)-4-cyano-3-hydroxybutyrate===~~
	~~{{ABSTRACT_PUBMED_23585096}}~~

	==~~About this~~ Structure==		==Structure of a 37-fold mutant of halohydrin dehalogenase (HheC) bound to ethyl (R)-4-cyano-3-hydroxybutyrate==
	[[4ixt]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Agrobacterium_tumefaciens Agrobacterium tumefaciens~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4IXT OCA].		<StructureSection load='4ixt' size='340' side='right' caption='[[4ixt]], [[Resolution\|resolution]] 2.49Å' scene=''>
	[[~~Category~~: ~~Agrobacterium tumefaciens~~]]		== Structural highlights ==
	[[Category: Breuer, M.]]		<table><tr><td colspan='2'>[[4ixt]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/"achromobacter_radiobacter"_(beijerinck_and_van_delden_1902)_bergey_et_al._1934 "achromobacter radiobacter" (beijerinck and van delden 1902) bergey et al. 1934]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4IXT OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4IXT FirstGlance]. <br>
	[[Category: Dijkstra, B W.]]		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=1H1:ETHYL+(3R)-4-CYANO-3-HYDROXYBUTANOATE'>1H1</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene></td></tr>
	[[Category: Floor, R J.]]		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4iy1\|4iy1]], [[4ixw\|4ixw]]</td></tr>
	[[Category: Hauer, B.]]		<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">hheC ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=358 "Achromobacter radiobacter" (Beijerinck and van Delden 1902) Bergey et al. 1934])</td></tr>
	[[Category: Janssen, D B.]]		<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=4ixt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ixt OCA], [http://pdbe.org/4ixt PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4ixt RCSB], [http://www.ebi.ac.uk/pdbsum/4ixt PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4ixt ProSAT]</span></td></tr>
			</table>
			<div style="background-color:#fffaf0;">
			== Publication Abstract from PubMed ==
			Two highly engineered halohydrin dehalogenase variants were characterized in terms of their performance in dehalogenation and epoxide cyanolysis reactions. Both enzyme variants outperformed the wild-type enzyme in the cyanolysis of ethyl (S)-3,4-epoxybutyrate, a conversion yielding ethyl (R)-4-cyano-3-hydroxybutyrate, an important chiral building block for statin synthesis. One of the enzyme variants, HheC2360, displayed catalytic rates for this cyanolysis reaction enhanced up to tenfold. Furthermore, the enantioselectivity of this variant was the opposite of that of the wild-type enzyme, both for dehalogenation and for cyanolysis reactions. The 37-fold mutant HheC2360 showed an increase in thermal stability of 8 degrees C relative to the wild-type enzyme. Crystal structures of this enzyme were elucidated with chloride and ethyl (S)-3,4-epoxybutyrate or with ethyl (R)-4-cyano-3-hydroxybutyrate bound in the active site. The observed increase in temperature stability was explained in terms of a substantial increase in buried surface area relative to the wild-type HheC, together with enhanced interfacial interactions between the subunits that form the tetramer. The structures also revealed that the substrate binding pocket was modified both by substitutions and by backbone movements in loops surrounding the active site. The observed changes in the mutant structures are partly governed by coupled mutations, some of which are necessary to remove steric clashes or to allow backbone movements to occur. The importance of interactions between substitutions suggests that efficient directed evolution strategies should allow for compensating and synergistic mutations during library design.

			Biocatalytic and structural properties of a highly engineered halohydrin dehalogenase.,Schallmey M, Floor RJ, Hauer B, Breuer M, Jekel PA, Wijma HJ, Dijkstra BW, Janssen DB Chembiochem. 2013 May 10;14(7):870-81. doi: 10.1002/cbic.201300005. Epub 2013 Apr, 12. PMID:23585096<ref>PMID:23585096</ref>

			From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
			</div>
			<div class="pdbe-citations 4ixt" style="background-color:#fffaf0;"></div>

			==See Also==
			*[[Dehalogenase\|Dehalogenase]]
			== References ==
			<references/>
			__TOC__
			</StructureSection>
			[[Category: Breuer, M]]
			[[Category: Dijkstra, B W]]
			[[Category: Floor, R J]]
			[[Category: Hauer, B]]
			[[Category: Janssen, D B]]
	[[Category: Jekel, P A]]		[[Category: Jekel, P A]]
	[[Category: Schallmey, M.]]		[[Category: Schallmey, M]]
	[[Category: Wijma, H J.]]		[[Category: Wijma, H J]]
	[[Category: Atorvastatin synthesis]]		[[Category: Atorvastatin synthesis]]
	[[Category: Backbone change]]		[[Category: Backbone change]]

OCA at 06:22, 16 May 2013

2013-05-16T06:22:26Z

← Older revision		Revision as of 06:22, 16 May 2013
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	~~[[Image:4ixt.jpg\|left\|200px]]~~

	{{STRUCTURE_4ixt\| PDB=4ixt \| SCENE= }}		{{STRUCTURE_4ixt\| PDB=4ixt \| SCENE= }}

	===Structure of a 37-fold mutant of halohydrin dehalogenase (HheC) bound to ethyl (R)-4-cyano-3-hydroxybutyrate===		===Structure of a 37-fold mutant of halohydrin dehalogenase (HheC) bound to ethyl (R)-4-cyano-3-hydroxybutyrate===
			{{ABSTRACT_PUBMED_23585096}}

	==About this Structure==		==About this Structure==

OCA at 14:02, 20 February 2013

2013-02-20T14:02:57Z

@@ Line 1: / Line 1: @@
-'''Unreleased structure'''
+[[Image:4ixt.jpg|left|200px]]
-The entry 4ixt is ON HOLD
+{{STRUCTURE_4ixt|  PDB=4ixt  |  SCENE=  }}
-Authors: Floor, R.J., Schallmey, M., Hauer, B., Breuer, M., Jekel, P.A, Wijma, H.J., Dijkstra, B.W., Janssen, D.B.
+===Structure of a 37-fold mutant of halohydrin dehalogenase (HheC) bound to ethyl (R)-4-cyano-3-hydroxybutyrate===
-Description: Structure of a 37-fold mutant of halohydrin dehalogenase (HheC) bound to ethyl (R)-4-cyano-3-hydroxybutyrate

OCA at 10:07, 13 February 2013

2013-02-13T10:07:37Z

← Older revision		Revision as of 10:07, 13 February 2013
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	The entry 4ixt is ON HOLD		The entry 4ixt is ON HOLD

	Authors: Floor, R.J. , Schallmey, M., Hauer, B., Breuer, M. , Jekel, P.A, Wijma, H.J., Dijkstra, B.W., Janssen, D.B.		Authors: Floor, R.J., Schallmey, M., Hauer, B., Breuer, M., Jekel, P.A, Wijma, H.J., Dijkstra, B.W., Janssen, D.B.

	Description: ~~Structural properties~~ of a ~~highly engineered~~ halohydrin dehalogenase (HheC)		Description: Structure of a 37-fold mutant of halohydrin dehalogenase (HheC) bound to ethyl (R)-4-cyano-3-hydroxybutyrate

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

2013-02-06T12:30:52Z

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

← Older revision	Revision as of 12:30, 6 February 2013
(No difference)

OCA: New page: '''Unreleased structure''' The entry 4ixt is ON HOLD Authors: Floor, R.J. , Schallmey, M., Hauer, B., Breuer, M. , Jekel, P.A, Wijma, H.J., Dijkstra, B.W., Janssen, D.B. Description: S...

2013-02-06T12:30:51Z

New page: '''Unreleased structure''' The entry 4ixt is ON HOLD Authors: Floor, R.J. , Schallmey, M., Hauer, B., Breuer, M. , Jekel, P.A, Wijma, H.J., Dijkstra, B.W., Janssen, D.B. Description: S...

New page

'''Unreleased structure'''

The entry 4ixt is ON HOLD

Authors: Floor, R.J. , Schallmey, M., Hauer, B., Breuer, M. , Jekel, P.A, Wijma, H.J., Dijkstra, B.W., Janssen, D.B.

Description: Structural properties of a highly engineered halohydrin dehalogenase (HheC)