5wgz - Revision history

OCA at 14:12, 4 October 2023

OCA — Wed, 04 Oct 2023 14:12:47 GMT

←Older revision		Revision as of 14:12, 4 October 2023
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	<StructureSection load='5wgz' size='340' side='right'caption='[[5wgz]], [[Resolution\|resolution]] 2.04Å' scene=''>		<StructureSection load='5wgz' size='340' side='right'caption='[[5wgz]], [[Resolution\|resolution]] 2.04Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5wgz]] 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=5WGZ OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5WGZ FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5wgz]] 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=5WGZ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5WGZ 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=IM7:(5aS,12aS,13aS)-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one'>IM7</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]] 2.041Å</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=IM7:(5aS,12aS,13aS)-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one'>IM7</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=5wgz FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5wgz OCA], [~~http~~://pdbe.org/5wgz PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5wgz RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5wgz PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5wgz 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=5wgz FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5wgz OCA], [https://pdbe.org/5wgz PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5wgz RCSB], [https://www.ebi.ac.uk/pdbsum/5wgz PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5wgz 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 ==
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	__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

OCA — Wed, 27 Nov 2019 08:11:33 GMT

←Older revision		Revision as of 08:11, 27 November 2019
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	==Crystal Structure of Wild-type MalA', isomalbrancheamide B complex==		==Crystal Structure of Wild-type MalA', isomalbrancheamide B complex==
-	<StructureSection load='5wgz' size='340' side='right' caption='[[5wgz]], [[Resolution\|resolution]] 2.04Å' scene=''>	+	<StructureSection load='5wgz' size='340' side='right'caption='[[5wgz]], [[Resolution\|resolution]] 2.04Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[5wgz]] 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=5WGZ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5WGZ FirstGlance]. <br>		<table><tr><td colspan='2'>[[5wgz]] 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=5WGZ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5WGZ FirstGlance]. <br>
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	</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 20:21, 15 November 2017

OCA — Wed, 15 Nov 2017 20:21:04 GMT

←Older revision		Revision as of 20:21, 15 November 2017
Line 3:		Line 3:
	<StructureSection load='5wgz' size='340' side='right' caption='[[5wgz]], [[Resolution\|resolution]] 2.04Å' scene=''>		<StructureSection load='5wgz' size='340' side='right' caption='[[5wgz]], [[Resolution\|resolution]] 2.04Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5wgz]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5WGZ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5WGZ FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5wgz]] 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=5WGZ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5WGZ 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=IM7:(5aS,12aS,13aS)-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one'>IM7</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=IM7:(5aS,12aS,13aS)-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one'>IM7</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=5wgz FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5wgz OCA], [http://pdbe.org/5wgz PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5wgz RCSB], [http://www.ebi.ac.uk/pdbsum/5wgz PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5wgz 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=5wgz FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5wgz OCA], [http://pdbe.org/5wgz PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5wgz RCSB], [http://www.ebi.ac.uk/pdbsum/5wgz PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5wgz ProSAT]</span></td></tr>
	</table>		</table>
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	__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 "5wgz" [edit=sysop:move=sysop]

OCA — Thu, 17 Aug 2017 06:07:04 GMT

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

←Older revision

Revision as of 06:07, 17 August 2017

OCA: New page: ==Crystal Structure of Wild-type MalA', isomalbrancheamide B complex==
OCA — Thu, 17 Aug 2017 06:07:03 GMT

New page: ==Crystal Structure of Wild-type MalA', isomalbrancheamide B complex== <StructureSection load='5wgz' size='340' side='right' caption='5wgz, resolution 2.04Å' scen...

New page

==Crystal Structure of Wild-type MalA', isomalbrancheamide B complex==
<StructureSection load='5wgz' size='340' side='right' caption='[[5wgz]], [[Resolution|resolution]] 2.04Å' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[5wgz]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5WGZ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5WGZ 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=IM7:(5aS,12aS,13aS)-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one'>IM7</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=5wgz FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5wgz OCA], [http://pdbe.org/5wgz PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5wgz RCSB], [http://www.ebi.ac.uk/pdbsum/5wgz PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5wgz 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 5wgz" 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]]