5wgu - Revision history

OCA at 14:12, 4 October 2023

2023-10-04T14:12:41Z

←Older revision		Revision as of 14:12, 4 October 2023
Line 3:		Line 3:
	<StructureSection load='5wgu' size='340' side='right'caption='[[5wgu]], [[Resolution\|resolution]] 2.05Å' scene=''>		<StructureSection load='5wgu' size='340' side='right'caption='[[5wgu]], [[Resolution\|resolution]] 2.05Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5wgu]] is a 1 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~Atcc_34524 Atcc 34524~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5WGU OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5WGU FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5wgu]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Malbranchea_aurantiaca Malbranchea aurantiaca]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5WGU OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5WGU FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CD:CADMIUM+ION'>CD</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=PM7:(5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one'>PM7</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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]] 2.052Å</td></tr>
-	~~<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">malA ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=78605 ATCC 34524])~~</td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CD:CADMIUM+ION'>CD</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=PM7:(5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one'>PM7</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></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=5wgu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5wgu OCA], [~~http~~://pdbe.org/5wgu PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5wgu RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5wgu PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5wgu 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=5wgu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5wgu OCA], [https://pdbe.org/5wgu PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5wgu RCSB], [https://www.ebi.ac.uk/pdbsum/5wgu PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5wgu ProSAT]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/MALA_MALAU MALA_MALAU] Flavin-dependent halogenase; part of the gene cluster that mediates the biosynthesis of malbrancheamide, a dichlorinated fungal indole alkaloid that belongs to a family of natural products containing a characteristic bicyclo[2.2.2]diazaoctane core (PubMed:23213353, PubMed:31548667, PubMed:28777910). The first step of malbrancheamide biosynthesis involves coupling of L-proline and L-tryptophan by malG, a bimodular NRPS, to produce L-Pro-L-Trp aldehyde through reductive offloading (PubMed:23213353, PubMed:31548667). This compound undergoes spontaneous cyclization and dehydration to give a dienamine which is reverse prenylated at C-2 by malE (PubMed:31548667). The other prenyltransferase present in the cluster, malB, displays modest activity, suggesting that may be a redundant gene in the pathway (PubMed:31548667). Subsequently, a [4+2] Diels-Alder cyclo-addition catalyzed by the bifunctional enzyme malC forms the characteristic bicyclo[2.2.2]diazaoctane ring of premalbrancheamid (PubMed:31548667). Finally, the flavin-dependent halogenase malA catalyzes the iterative dichlorination of the indole ring of premalbrancheamide to yield C-9 monochlorinated malbrancheamide B, C-8 monochlorinated isomalbrancheamide B, and dichlorinated malbrancheamide (PubMed:31548667, PubMed:28777910). MalA is also able to brominate premalbrancheamide at C-9 to yield malbrancheamide C, and, to a lesser extend, at C-8 to yield isomalbrancheamide C (PubMed:28777910). Finally, malA can brominate C-9 monochlorinated malbrancheamide B at C-8 to yield malbrancheamide D, or C-8 monochlorinated isomalbrancheamide B at C-9 to produce isomalbrancheamide D (PubMed:28777910).<ref>PMID:23213353</ref> <ref>PMID:28777910</ref> <ref>PMID:31548667</ref>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 21:		Line 23:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Atcc 34524]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: ~~Fraley, A E~~]]	+	[[Category: Malbranchea aurantiaca]]
-	[[Category: ~~Smith, J L~~]]	+	[[Category: Fraley AE]]
-	[[Category: ~~Flavin-dependent halogenase]]~~	+	[[Category: Smith JL]]
-	~~[[Category: Malbrancheamide]]~~	+
-	~~[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]~~	+
-	~~[[Category: Zinc]]~~	+
-	~~[[Category: Zn~~]]	+

OCA at 08:11, 27 November 2019

2019-11-27T08:11:12Z

←Older revision		Revision as of 08:11, 27 November 2019
Line 1:		Line 1:

	==Crystal Structure of MalA' E494D, premalbrancheamide complex==		==Crystal Structure of MalA' E494D, premalbrancheamide complex==
-	<StructureSection load='5wgu' size='340' side='right' caption='[[5wgu]], [[Resolution\|resolution]] 2.05Å' scene=''>	+	<StructureSection load='5wgu' size='340' side='right'caption='[[5wgu]], [[Resolution\|resolution]] 2.05Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[5wgu]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Atcc_34524 Atcc 34524]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5WGU OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5WGU FirstGlance]. <br>		<table><tr><td colspan='2'>[[5wgu]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Atcc_34524 Atcc 34524]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5WGU OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5WGU FirstGlance]. <br>
Line 22:		Line 22:
	</StructureSection>		</StructureSection>
	[[Category: Atcc 34524]]		[[Category: Atcc 34524]]
		+	[[Category: Large Structures]]
	[[Category: Fraley, A E]]		[[Category: Fraley, A E]]
	[[Category: Smith, J L]]		[[Category: Smith, J L]]

OCA at 20:20, 15 November 2017

2017-11-15T20:20:11Z

←Older revision		Revision as of 20:20, 15 November 2017
Line 3:		Line 3:
	<StructureSection load='5wgu' size='340' side='right' caption='[[5wgu]], [[Resolution\|resolution]] 2.05Å' scene=''>		<StructureSection load='5wgu' size='340' side='right' caption='[[5wgu]], [[Resolution\|resolution]] 2.05Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5wgu]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5WGU OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5WGU FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5wgu]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Atcc_34524 Atcc 34524]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5WGU OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5WGU FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CD:CADMIUM+ION'>CD</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=PM7:(5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one'>PM7</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CD:CADMIUM+ION'>CD</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=PM7:(5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one'>PM7</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">malA ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=78605 ATCC 34524])</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=5wgu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5wgu OCA], [http://pdbe.org/5wgu PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5wgu RCSB], [http://www.ebi.ac.uk/pdbsum/5wgu PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5wgu 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=5wgu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5wgu OCA], [http://pdbe.org/5wgu PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5wgu RCSB], [http://www.ebi.ac.uk/pdbsum/5wgu PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5wgu ProSAT]</span></td></tr>
	</table>		</table>
Line 20:		Line 21:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Atcc 34524]]
	[[Category: Fraley, A E]]		[[Category: Fraley, A E]]
	[[Category: Smith, J L]]		[[Category: Smith, J L]]

OCA: Protected "5wgu" [edit=sysop:move=sysop]

2017-08-17T05:55:33Z

Protected "5wgu" [edit=sysop:move=sysop]

←Older revision

Revision as of 05:55, 17 August 2017

OCA: New page: ==Crystal Structure of MalA' E494D, premalbrancheamide complex== ...

2017-08-17T05:55:31Z

New page: ==Crystal Structure of MalA' E494D, premalbrancheamide complex== <StructureSection load='5wgu' size='340' side='right' caption='5wgu, resolution 2.05Å' scene=''> ...

New page

==Crystal Structure of MalA' E494D, premalbrancheamide complex==
<StructureSection load='5wgu' size='340' side='right' caption='[[5wgu]], [[Resolution|resolution]] 2.05Å' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[5wgu]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5WGU OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5WGU FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CD:CADMIUM+ION'>CD</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=PM7:(5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one'>PM7</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></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=5wgu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5wgu OCA], [http://pdbe.org/5wgu PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5wgu RCSB], [http://www.ebi.ac.uk/pdbsum/5wgu PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5wgu ProSAT]</span></td></tr>
</table>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Malbrancheamide is a dichlorinated fungal indole alkaloid isolated from Malbranchea aurantiaca that belongs to a family of natural products containing a characteristic bicyclo[2.2.2]diazaoctane core. The introduction of chlorine atoms on the indole ring of malbrancheamide differentiates it from other members of this family and contributes significantly to its biological activity. In this study, we characterized the flavin-dependent halogenase involved in the late-stage halogenation of malbrancheamide. MalA catalyzes the iterative dichlorination and monobromination of the free substrate premalbrancheamide as the final steps in the malbrancheamide biosynthetic pathway. Two unnatural bromo-chloro-malbrancheamide analogs were generated through MalA-mediated chemoenzymatic synthesis. Structural analysis and computational studies of MalA in complex with three substrates revealed that the enzyme represents a new class of zinc-binding flavin-dependent halogenases, and provides new insights into a potentially unique reaction mechanism.

Function and structure of MalA/MalA', iterative halogenases for late-stage C-H functionalization of indole alkaloids.,Fraley AE, Garcia-Borras M, Tripathi A, Khare D, Mercado-Marin EV, Tran H, Dan Q, Webb G, Watts K, Crews P, Sarpong R, Williams RM, Smith JL, Houk KN, Sherman DH J Am Chem Soc. 2017 Aug 4. doi: 10.1021/jacs.7b06773. PMID:28777910<ref>PMID:28777910</ref>

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 5wgu" style="background-color:#fffaf0;"></div>
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Fraley, A E]]
[[Category: Smith, J L]]
[[Category: Flavin-dependent halogenase]]
[[Category: Malbrancheamide]]
[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]
[[Category: Zinc]]
[[Category: Zn]]