6rq9 - Revision history

OCA at 12:26, 24 January 2024

OCA — Wed, 24 Jan 2024 12:26:21 GMT

←Older revision		Revision as of 12:26, 24 January 2024
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	<StructureSection load='6rq9' size='340' side='right'caption='[[6rq9]], [[Resolution\|resolution]] 1.40Å' scene=''>		<StructureSection load='6rq9' size='340' side='right'caption='[[6rq9]], [[Resolution\|resolution]] 1.40Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6rq9]] is a 1 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~"bacillus_tuberculosis"_(zopf_1883)_klein_1884 "bacillus~~ tuberculosis~~" (zopf 1883) klein 1884~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6RQ9 OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://proteopedia.org/fgij/fg.htm?mol=6RQ9 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6rq9]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Mycobacterium_tuberculosis Mycobacterium tuberculosis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6RQ9 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6RQ9 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=KEQ:(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione'>KEQ</scene>, <scene name='pdbligand=MES:2-(N-MORPHOLINO)-ETHANESULFONIC+ACID'>MES</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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]] 1.4Å</td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">cyp121, MT2336 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1773 "Bacillus tuberculosis" (Zopf 1883) Klein 1884])</td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=KEQ:(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione'>KEQ</scene>, <scene name='pdbligand=MES:2-(N-MORPHOLINO)-ETHANESULFONIC+ACID'>MES</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Oxidoreductase Oxidoreductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.14.19.70 1.14.19.70] </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=6rq9 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6rq9 OCA], [https://pdbe.org/6rq9 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6rq9 RCSB], [https://www.ebi.ac.uk/pdbsum/6rq9 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6rq9 ProSAT]</span></td></tr>
-	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://proteopedia.org/fgij/fg.htm?mol=6rq9 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6rq9 OCA], [~~http~~://pdbe.org/6rq9 PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=6rq9 RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/6rq9 PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=6rq9 ProSAT]</span></td></tr>	+
	</table>		</table>
	== Function ==		== Function ==
-	[~~[http~~://www.uniprot.org/uniprot/~~CP121_MYCTO CP121_MYCTO~~]] Catalyzes C-C bond formation between the carbons ortho to the phenolic hydroxyl of cyclo(L-tyr-L-tyr) (cYY) producing mycocyclosin. Can also use cyclo(L-Tyr-L-Phe) (cYF), cyclo(L-Tyr-L-Trp) (cYW) and cyclo(L-Tyr-L-3,4-dihydroxyphenylalanine) (cY-DOPA) as substrate (By similarity).	+	[https://www.uniprot.org/uniprot/CP121_MYCTU CP121_MYCTU]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
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	</StructureSection>		</StructureSection>
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: ~~Oxidoreductase~~]]	+	[[Category: Mycobacterium tuberculosis]]
-	[[Category: Levy, C]]	+	[[Category: Levy C]]
-	[[Category: Poddar, H]]	+	[[Category: Poddar H]]
-	~~[[Category: Cyp121]]~~	+
-	~~[[Category: Dicyclotyrosine derivative]]~~	+
-	~~[[Category: Heme]]~~	+
-	~~[[Category: P450~~]]	+

OCA at 09:49, 18 November 2020

OCA — Wed, 18 Nov 2020 09:49:35 GMT

←Older revision		Revision as of 09:49, 18 November 2020
Line 1:		Line 1:

	==CYP121 in complex with O-methyl dicyclotyrosine==		==CYP121 in complex with O-methyl dicyclotyrosine==
-	<StructureSection load='6rq9' size='340' side='right'caption='[[6rq9]]' scene=''>	+	<StructureSection load='6rq9' size='340' side='right'caption='[[6rq9]], [[Resolution\|resolution]] 1.40Å' 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=6RQ9 OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6RQ9 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6rq9]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/"bacillus_tuberculosis"_(zopf_1883)_klein_1884 "bacillus tuberculosis" (zopf 1883) klein 1884]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6RQ9 OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6RQ9 FirstGlance]. <br>
-	</td></tr><tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=6rq9 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6rq9 OCA], [http://pdbe.org/6rq9 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6rq9 RCSB], [http://www.ebi.ac.uk/pdbsum/6rq9 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6rq9 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=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=KEQ:(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione'>KEQ</scene>, <scene name='pdbligand=MES:2-(N-MORPHOLINO)-ETHANESULFONIC+ACID'>MES</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">cyp121, MT2336 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1773 "Bacillus tuberculosis" (Zopf 1883) Klein 1884])</td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Oxidoreductase Oxidoreductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.14.19.70 1.14.19.70] </span></td></tr>
		+	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=6rq9 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6rq9 OCA], [http://pdbe.org/6rq9 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6rq9 RCSB], [http://www.ebi.ac.uk/pdbsum/6rq9 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6rq9 ProSAT]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/CP121_MYCTO CP121_MYCTO]] Catalyzes C-C bond formation between the carbons ortho to the phenolic hydroxyl of cyclo(L-tyr-L-tyr) (cYY) producing mycocyclosin. Can also use cyclo(L-Tyr-L-Phe) (cYF), cyclo(L-Tyr-L-Trp) (cYW) and cyclo(L-Tyr-L-3,4-dihydroxyphenylalanine) (cY-DOPA) as substrate (By similarity).
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	A series of analogues of cyclo(l-tyrosyl-l-tyrosine), the substrate of the Mycobacterium tuberculosis enzyme CYP121, have been synthesized and analyzed by UV-vis and electron paramagnetic resonance spectroscopy and by X-ray crystallography. The introduction of iodine substituents onto cyclo(l-tyrosyl-l-tyrosine) results in sub-muM binding affinity for the CYP121 enzyme and a complete shift to the high-spin state of the heme Fe(III). The introduction of halogens that are able to interact with heme groups is thus a feasible approach to the development of next-generation, tight binding inhibitors of the CYP121 enzyme, in the search for novel antitubercular compounds.
		+
		+	Structure-Activity Relationships of cyclo(l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.,Rajput S, McLean KJ, Poddar H, Selvam IR, Nagalingam G, Triccas JA, Levy CW, Munro AW, Hutton CA J Med Chem. 2019 Nov 14;62(21):9792-9805. doi: 10.1021/acs.jmedchem.9b01199. Epub, 2019 Oct 31. PMID:31618032<ref>PMID:31618032</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 6rq9" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Cytochrome P450 3D structures\|Cytochrome P450 3D structures]]
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Levy C]]	+	[[Category: Oxidoreductase]]
-	[[Category: Poddar H]]	+	[[Category: Levy, C]]
		+	[[Category: Poddar, H]]
		+	[[Category: Cyp121]]
		+	[[Category: Dicyclotyrosine derivative]]
		+	[[Category: Heme]]
		+	[[Category: P450]]

OCA at 05:42, 22 April 2020

OCA — Wed, 22 Apr 2020 05:42:20 GMT

←Older revision		Revision as of 05:42, 22 April 2020
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 6rq9 ~~is ON HOLD~~	+	==CYP121 in complex with O-methyl dicyclotyrosine==
-		+	<StructureSection load='6rq9' size='340' side='right'caption='[[6rq9]]' scene=''>
-	~~Authors~~: ~~Poddar~~, H., ~~Levy~~, C.	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6RQ9 OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6RQ9 FirstGlance]. <br>
-	~~Description~~: ~~CYP121 in complex with O~~-~~methyl dicyclotyrosine~~	+	</td></tr><tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=6rq9 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6rq9 OCA], [http://pdbe.org/6rq9 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6rq9 RCSB], [http://www.ebi.ac.uk/pdbsum/6rq9 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6rq9 ProSAT]</span></td></tr>
-	[[Category: ~~Unreleased~~ Structures]]	+	</table>
-	[[Category: ~~Poddar, H~~]]	+	__TOC__
-	[[Category: ~~Levy, C~~]]	+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Levy C]]
		+	[[Category: Poddar H]]

OCA: Protected "6rq9" [edit=sysop:move=sysop]

OCA — Wed, 22 May 2019 04:21:23 GMT

Protected "6rq9" [edit=sysop:move=sysop]

←Older revision

Revision as of 04:21, 22 May 2019

OCA: New page: '''Unreleased structure''' The entry 6rq9 is ON HOLD Authors: Poddar, H., Levy, C. Description: CYP121 in complex with O-methyl dicyclotyrosine Category: Unreleased Structures [[Ca...

OCA — Wed, 22 May 2019 04:21:22 GMT

New page: '''Unreleased structure''' The entry 6rq9 is ON HOLD Authors: Poddar, H., Levy, C. Description: CYP121 in complex with O-methyl dicyclotyrosine Category: Unreleased Structures [[Ca...

New page

'''Unreleased structure'''

The entry 6rq9 is ON HOLD

Authors: Poddar, H., Levy, C.

Description: CYP121 in complex with O-methyl dicyclotyrosine
[[Category: Unreleased Structures]]
[[Category: Poddar, H]]
[[Category: Levy, C]]