7ccf - Revision history

OCA at 16:03, 29 November 2023

OCA — Wed, 29 Nov 2023 16:03:38 GMT

←Older revision		Revision as of 16:03, 29 November 2023
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	<StructureSection load='7ccf' size='340' side='right'caption='[[7ccf]], [[Resolution\|resolution]] 2.80Å' scene=''>		<StructureSection load='7ccf' size='340' side='right'caption='[[7ccf]], [[Resolution\|resolution]] 2.80Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[7ccf]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/~~"micrococcus_glutamicus"_kinoshita_et_al._1958 "micrococcus glutamicus" kinoshita et al. 1958~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7CCF OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7CCF FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[7ccf]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Corynebacterium_glutamicum Corynebacterium glutamicum]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7CCF OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7CCF FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=FW6:(3-ethylphenyl)+dihydrogen+phosphate'>FW6</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</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]] 2.8Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=FW6:(3-ethylphenyl)+dihydrogen+phosphate'>FW6</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</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=7ccf FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7ccf OCA], [https://pdbe.org/7ccf PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7ccf RCSB], [https://www.ebi.ac.uk/pdbsum/7ccf PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7ccf 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=7ccf FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7ccf OCA], [https://pdbe.org/7ccf PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7ccf RCSB], [https://www.ebi.ac.uk/pdbsum/7ccf PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7ccf ProSAT]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/Q8NSW2_CORGL Q8NSW2_CORGL]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 16:		Line 19:
	</div>		</div>
	<div class="pdbe-citations 7ccf" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 7ccf" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Cytochrome P450 3D structures\|Cytochrome P450 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Micrococcus glutamicus kinoshita et al. 1958~~]]	+	[[Category: Corynebacterium glutamicum]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Dong, S]]	+	[[Category: Dong S]]
-	[[Category: Du, L]]	+	[[Category: Du L]]
-	[[Category: Feng~~, Y G~~]]	+	[[Category: Feng YG]]
-	[[Category: Li~~, S Y]]~~	+	[[Category: Li SY]]
-	~~[[Category: Cytochrome p450 monooxygenase]]~~	+
-	~~[[Category: Oxidoreductase~~]]	+

OCA at 06:53, 24 March 2021

OCA — Wed, 24 Mar 2021 06:53:16 GMT

←Older revision		Revision as of 06:53, 24 March 2021
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	==Mechanism insights on steroselective oxidation of phosphorylated ethylphenols with cytochrome P450 CreJ==		==Mechanism insights on steroselective oxidation of phosphorylated ethylphenols with cytochrome P450 CreJ==
-	<StructureSection load='7ccf' size='340' side='right'caption='[[7ccf]]' scene=''>	+	<StructureSection load='7ccf' size='340' side='right'caption='[[7ccf]], [[Resolution\|resolution]] 2.80Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7CCF OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7CCF FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[7ccf]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/"micrococcus_glutamicus"_kinoshita_et_al._1958 "micrococcus glutamicus" kinoshita et al. 1958]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7CCF OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7CCF 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=7ccf FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7ccf OCA], [https://pdbe.org/7ccf PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7ccf RCSB], [https://www.ebi.ac.uk/pdbsum/7ccf PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7ccf ProSAT]</span></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=FW6:(3-ethylphenyl)+dihydrogen+phosphate'>FW6</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</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=7ccf FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7ccf OCA], [https://pdbe.org/7ccf PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7ccf RCSB], [https://www.ebi.ac.uk/pdbsum/7ccf PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7ccf ProSAT]</span></td></tr>
	</table>		</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Selective oxidation of C-H bonds in alkylphenols holds great significance for not only structural derivatization in pharma- and bio-manufacturing but also biological degradation of these toxic chemicals in environmental protection. A unique chemomimetic biocatalytic system using enzymes from a p-cresol biodegradation pathway has recently been developed. As the central biocatalyst, the cytochrome P450 monooxygenase CreJ oxidizes diverse p- and m-alkylphenyl phosphates with perfect stereoselectivity at different efficiencies. However, the mechanism of regio- and stereoselectivity of this chemomimetic biocatalytic system remained unclear. Here, using p- and m-ethylphenyl substrates, we elucidate the CreJ-catalyzed key steps for selective oxidations. The crystal structure of CreJ in complex with m-ethylphenyl phosphate was solved and compared with its complex structure with p-ethylphenyl phosphate isomer. The results indicate that the conformational changes of substrate-binding residues are slight, while the substrate promiscuity is achieved mainly by the available space in the catalytic cavity. Moreover, the catalytic preferences of regio- and stereoselective hydroxylation for the two ethylphenyl substrates is explored by molecular dynamics simulations. The ethyl groups in the complexes display different flexibility, and the distances of the active oxygen to H pro-S and H pro-R of methylene agree with the experimental stereoselectivity. The regioselectivity can be explained by the distances and bond dissociation energy. These results provide not only the mechanistic insights of CreJ into its regio- and stereoselectivity but also the structural basis for further P450 enzyme design and engineering.ImportanceThe key cytochrome P450 monooxygenase CreJ showed excellent regio- and stereoselectivity in the oxidation of various alkylphenol substrates. C-H bond functionalization of these toxic alkylphenols holds great significance both for biological degradation of these environmental chemicals and production of value-added structural derivatives in pharmaceutical and biochemical industries. Our results, combined with in vitro enzymatic assays, crystal structure determination of enzyme-substrate complex, and molecular dynamics simulations, provide not only significant mechanism elucidation of the regio- and stereoselective catalyzation mediated by CreJ, but also the promising directions for the future engineering efforts of this enzyme towards more useful products. It also has great extendable potentials to couple this multifunctional P450 biocatalyst with other post modifying enzymes (e.g. hydroxyl based glycosylase) to access more alkylphenol derived high-value chemicals through environment-friendly biocatalysis and biotransformation.
		+
		+	Structural basis for selective oxidation of phosphorylated ethylphenols by cytochrome P450 monooxygenase CreJ.,Dong S, Chen J, Zhang X, Guo F, Ma L, You C, Wang X, Zhang W, Wan X, Liu SJ, Yao LS, Li S, Du L, Feng Y Appl Environ Microbiol. 2021 Mar 12. pii: AEM.00018-21. doi:, 10.1128/AEM.00018-21. PMID:33712426<ref>PMID:33712426</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 7ccf" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Micrococcus glutamicus kinoshita et al. 1958]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Dong S]]	+	[[Category: Dong, S]]
-	[[Category: Du L]]	+	[[Category: Du, L]]
-	[[Category: Feng YG]]	+	[[Category: Feng, Y G]]
-	[[Category: Li SY]]	+	[[Category: Li, S Y]]
		+	[[Category: Cytochrome p450 monooxygenase]]
		+	[[Category: Oxidoreductase]]

OCA at 06:45, 17 March 2021

OCA — Wed, 17 Mar 2021 06:45:59 GMT

←Older revision		Revision as of 06:45, 17 March 2021
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-	'''Unreleased structure'''

-	~~The entry~~ 7ccf ~~is ON HOLD until Jun 17 2022~~	+	==Mechanism insights on steroselective oxidation of phosphorylated ethylphenols with cytochrome P450 CreJ==
-		+	<StructureSection load='7ccf' size='340' side='right'caption='[[7ccf]]' scene=''>
-	~~Authors~~: ~~Dong~~, S., Du, L., ~~Li, S~~.Y., ~~Feng, Y~~.G.	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7CCF OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7CCF FirstGlance]. <br>
-	~~Description: Mechanism insights on steroselective oxidation of phosphorylated ethylphenols with cytochrome P450 CreJ~~	+	</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=7ccf FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7ccf OCA], [https://pdbe.org/7ccf PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7ccf RCSB], [https://www.ebi.ac.uk/pdbsum/7ccf PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7ccf ProSAT]</span></td></tr>
-	[[Category: ~~Unreleased~~ Structures]]	+	</table>
-	[[Category: ~~Li,~~ S.Y]]	+	__TOC__
-	[[Category: ~~Dong, S~~]]	+	</StructureSection>
-	[[Category: ~~Du, L~~]]	+	[[Category: Large Structures]]
-	[[Category: ~~Feng, Y.G~~]]	+	[[Category: Dong S]]
		+	[[Category: Du L]]
		+	[[Category: Feng YG]]
		+	[[Category: Li SY]]

OCA at 11:24, 8 July 2020

OCA — Wed, 08 Jul 2020 11:24:22 GMT

←Older revision		Revision as of 11:24, 8 July 2020
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 7ccf is ON HOLD	+	The entry 7ccf is ON HOLD until Jun 17 2022

	Authors: Dong, S., Du, L., Li, S.Y., Feng, Y.G.		Authors: Dong, S., Du, L., Li, S.Y., Feng, Y.G.

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

OCA — Wed, 24 Jun 2020 18:54:15 GMT

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

←Older revision

Revision as of 18:54, 24 June 2020

OCA: New page: '''Unreleased structure''' The entry 7ccf is ON HOLD Authors: Dong, S., Du, L., Li, S.Y., Feng, Y.G. Description: Mechanism insights on steroselective oxidation of phosphorylated ethyl...

OCA — Wed, 24 Jun 2020 18:54:14 GMT

New page: '''Unreleased structure''' The entry 7ccf is ON HOLD Authors: Dong, S., Du, L., Li, S.Y., Feng, Y.G. Description: Mechanism insights on steroselective oxidation of phosphorylated ethyl...

New page

'''Unreleased structure'''

The entry 7ccf is ON HOLD

Authors: Dong, S., Du, L., Li, S.Y., Feng, Y.G.

Description: Mechanism insights on steroselective oxidation of phosphorylated ethylphenols with cytochrome P450 CreJ
[[Category: Unreleased Structures]]
[[Category: Li, S.Y]]
[[Category: Dong, S]]
[[Category: Du, L]]
[[Category: Feng, Y.G]]