OCA at 12:32, 22 February 2023

OCA — Wed, 22 Feb 2023 12:32:18 GMT

←Older revision		Revision as of 12:32, 22 February 2023
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 7uf8 is ~~ON HOLD until Paper~~ Publication	+	==Structure of CtdP in complex with penicimutamide E and NADP+==
		+	<StructureSection load='7uf8' size='340' side='right'caption='[[7uf8]], [[Resolution\|resolution]] 2.50Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[7uf8]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Penicillium_citrinum Penicillium citrinum]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7UF8 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7UF8 FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=MSE:SELENOMETHIONINE'>MSE</scene>, <scene name='pdbligand=N3L:Penicimutamide+E'>N3L</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</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=7uf8 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7uf8 OCA], [https://pdbe.org/7uf8 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7uf8 RCSB], [https://www.ebi.ac.uk/pdbsum/7uf8 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7uf8 ProSAT]</span></td></tr>
		+	</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	The Diels-Alder cycloaddition is one of the most powerful approaches in organic synthesis and is often used in the synthesis of important pharmaceuticals. Yet, strictly controlling the stereoselectivity of the Diels-Alder reactions is challenging, and great efforts are needed to construct complex molecules with desired chirality via organocatalysis or transition-metal strategies. Nature has evolved different types of enzymes to exquisitely control cyclization stereochemistry; however, most of the reported Diels-Alderases have been shown to only facilitate the energetically favourable diastereoselective cycloadditions. Here we report the discovery and characterization of CtdP, a member of a new class of bifunctional oxidoreductase/Diels-Alderase, which was previously annotated as an NmrA-like transcriptional regulator. We demonstrate that CtdP catalyses the inherently disfavoured cycloaddition to form the bicyclo[2.2.2]diazaoctane scaffold with a strict alpha-anti-selectivity. Guided by computational studies, we reveal a NADP(+)/NADPH-dependent redox mechanism for the CtdP-catalysed inverse electron demand Diels-Alder cycloaddition, which serves as the first example of a bifunctional Diels-Alderase that utilizes this mechanism.

-	~~Authors: Rivera, S~~., Liu, Z., Newmister, S~~.A.~~, ~~Gao~~, X., Sherman, D.H.	+	An NmrA-like enzyme-catalysed redox-mediated Diels-Alder cycloaddition with anti-selectivity.,Liu Z, Rivera S, Newmister SA, Sanders JN, Nie Q, Liu S, Zhao F, Ferrara JD, Shih HW, Patil S, Xu W, Miller MD, Phillips GN, Houk KN, Sherman DH, Gao X Nat Chem. 2023 Jan 12. doi: 10.1038/s41557-022-01117-6. PMID:36635598<ref>PMID:36635598</ref>

-	~~Description: Structure~~ of ~~CtdP in complex with penicimutamide E and NADP+~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased~~ Structures]]	+	</div>
-	[[Category: ~~Newmister, S.A~~]]	+	<div class="pdbe-citations 7uf8" style="background-color:#fffaf0;"></div>
-	[[Category: ~~Liu, Z~~]]	+	== References ==
-	[[Category: ~~Sherman, D.H~~]]	+	<references/>
-	[[Category: ~~Gao, X~~]]	+	__TOC__
-	[[Category: Rivera, S]]	+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Penicillium citrinum]]
		+	[[Category: Gao X]]
		+	[[Category: Liu Z]]
		+	[[Category: Newmister SA]]
		+	[[Category: Rivera S]]
		+	[[Category: Sherman DH]]

OCA at 08:33, 13 April 2022

OCA — Wed, 13 Apr 2022 08:33:32 GMT

←Older revision		Revision as of 08:33, 13 April 2022
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 7uf8 is ON HOLD	+	The entry 7uf8 is ON HOLD until Paper Publication

	Authors: Rivera, S., Liu, Z., Newmister, S.A., Gao, X., Sherman, D.H.		Authors: Rivera, S., Liu, Z., Newmister, S.A., Gao, X., Sherman, D.H.

OCA: Protected "7uf8" [edit=sysop:move=sysop]

OCA — Wed, 30 Mar 2022 09:35:14 GMT

Protected "7uf8" [edit=sysop:move=sysop]

←Older revision

Revision as of 09:35, 30 March 2022

OCA: New page: '''Unreleased structure''' The entry 7uf8 is ON HOLD Authors: Rivera, S., Liu, Z., Newmister, S.A., Gao, X., Sherman, D.H. Description: Structure of CtdP in complex with penicimutamide...

OCA — Wed, 30 Mar 2022 09:35:13 GMT

New page: '''Unreleased structure''' The entry 7uf8 is ON HOLD Authors: Rivera, S., Liu, Z., Newmister, S.A., Gao, X., Sherman, D.H. Description: Structure of CtdP in complex with penicimutamide...

New page

'''Unreleased structure'''

The entry 7uf8 is ON HOLD

Authors: Rivera, S., Liu, Z., Newmister, S.A., Gao, X., Sherman, D.H.

Description: Structure of CtdP in complex with penicimutamide E and NADP+
[[Category: Unreleased Structures]]
[[Category: Newmister, S.A]]
[[Category: Liu, Z]]
[[Category: Sherman, D.H]]
[[Category: Gao, X]]
[[Category: Rivera, S]]

7uf8 - Revision history

OCA at 12:32, 22 February 2023

OCA at 08:33, 13 April 2022

OCA: Protected "7uf8" [edit=sysop:move=sysop]

OCA: New page: '''Unreleased structure''' The entry 7uf8 is ON HOLD Authors: Rivera, S., Liu, Z., Newmister, S.A., Gao, X., Sherman, D.H. Description: Structure of CtdP in complex with penicimutamide...