5o4k - Revision history

OCA at 19:08, 29 November 2023

OCA — Wed, 29 Nov 2023 19:08:05 GMT

←Older revision		Revision as of 19:08, 29 November 2023
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	<StructureSection load='5o4k' size='340' side='right'caption='[[5o4k]], [[Resolution\|resolution]] 1.50Å' scene=''>		<StructureSection load='5o4k' size='340' side='right'caption='[[5o4k]], [[Resolution\|resolution]] 1.50Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5o4k]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5O4K OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://proteopedia.org/fgij/fg.htm?mol=5O4K FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5o4k]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Mycobacterium_tuberculosis_CDC1551 Mycobacterium tuberculosis CDC1551]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5O4K OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5O4K FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=9KE:1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one'>9KE</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</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]] 1.5Å</td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Mycocyclosin_synthase Mycocyclosin synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.14.21.9 1.14.21.9] </span></td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=9KE:1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one'>9KE</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></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=5o4k FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5o4k OCA], [~~http~~://pdbe.org/5o4k PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5o4k RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5o4k PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5o4k 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=5o4k FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5o4k OCA], [https://pdbe.org/5o4k PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5o4k RCSB], [https://www.ebi.ac.uk/pdbsum/5o4k PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5o4k 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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	</div>		</div>
	<div class="pdbe-citations 5o4k" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 5o4k" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Cytochrome P450 3D structures\|Cytochrome P450 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
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	</StructureSection>		</StructureSection>
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: ~~Mycocyclosin synthase~~]]	+	[[Category: Mycobacterium tuberculosis CDC1551]]
-	[[Category: Levy~~, C W]]~~	+	[[Category: Levy CW]]
-	~~[[Category: Cytochrome p450 redox inhibitor]]~~	+
-	~~[[Category: Oxidoreductase~~]]	+

OCA at 12:17, 26 August 2020

OCA — Wed, 26 Aug 2020 12:17:27 GMT

←Older revision		Revision as of 12:17, 26 August 2020
Line 1:		Line 1:

	==Crystal structure of P450 CYP121 in complex with compound 6b.==		==Crystal structure of P450 CYP121 in complex with compound 6b.==
-	<StructureSection load='5o4k' size='340' side='right' caption='[[5o4k]], [[Resolution\|resolution]] 1.50Å' scene=''>	+	<StructureSection load='5o4k' size='340' side='right'caption='[[5o4k]], [[Resolution\|resolution]] 1.50Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5o4k]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5O4K OCA]. For a <b>guided tour on the structure components</b> use [http://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5O4K FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5o4k]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5O4K OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=5O4K FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=9KE:1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one'>9KE</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=9KE:1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one'>9KE</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</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/Mycocyclosin_synthase Mycocyclosin synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.14.21.9 1.14.21.9] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Mycocyclosin_synthase Mycocyclosin synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.14.21.9 1.14.21.9] </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=5o4k FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5o4k OCA], [http://pdbe.org/5o4k PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5o4k RCSB], [http://www.ebi.ac.uk/pdbsum/5o4k PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5o4k 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=5o4k FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5o4k OCA], [http://pdbe.org/5o4k PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5o4k RCSB], [http://www.ebi.ac.uk/pdbsum/5o4k PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5o4k ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
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	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Large Structures]]
	[[Category: Mycocyclosin synthase]]		[[Category: Mycocyclosin synthase]]
	[[Category: Levy, C W]]		[[Category: Levy, C W]]
	[[Category: Cytochrome p450 redox inhibitor]]		[[Category: Cytochrome p450 redox inhibitor]]
	[[Category: Oxidoreductase]]		[[Category: Oxidoreductase]]

OCA at 06:29, 28 March 2018

OCA — Wed, 28 Mar 2018 06:29:46 GMT

←Older revision		Revision as of 06:29, 28 March 2018
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 5o4k is ~~ON HOLD~~	+	==Crystal structure of P450 CYP121 in complex with compound 6b.==
		+	<StructureSection load='5o4k' size='340' side='right' caption='[[5o4k]], [[Resolution\|resolution]] 1.50Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[5o4k]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5O4K OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5O4K FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=9KE:1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one'>9KE</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</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/Mycocyclosin_synthase Mycocyclosin synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.14.21.9 1.14.21.9] </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=5o4k FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5o4k OCA], [http://pdbe.org/5o4k PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5o4k RCSB], [http://www.ebi.ac.uk/pdbsum/5o4k PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5o4k ProSAT]</span></td></tr>
		+	</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 ==
		+	Three series of biarylpyrazole imidazole and triazoles are described, which vary in the linker between the biaryl pyrazole and imidazole/triazole group. The imidazole and triazole series with the short -CH2- linker displayed promising antimycobacterial activity, with the imidazole-CH2- series (7) showing low MIC values (6.25-25 mug/mL), which was also influenced by lipophilicity. Extending the linker to -C(O)NH(CH2)2- resulted in a loss of antimycobacterial activity. The binding affinity of the compounds with CYP121A1 was determined by UV-visible optical titrations with KD values of 2.63, 35.6, and 290 muM, respectively, for the tightest binding compounds 7e, 8b, and 13d from their respective series. Both binding affinity assays and docking studies of the CYP121A1 inhibitors suggest type II indirect binding through interstitial water molecules, with key binding residues Thr77, Val78, Val82, Val83, Met86, Ser237, Gln385, and Arg386, comparable with the binding interactions observed with fluconazole and the natural substrate dicyclotyrosine.

-	~~Authors~~: Levy, C.W.	+	Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation.,Taban IM, Elshihawy HEAE, Torun B, Zucchini B, Williamson CJ, Altuwairigi D, Ngu AST, McLean KJ, Levy CW, Sood S, Marino LB, Munro AW, de Carvalho LPS, Simons C J Med Chem. 2017 Dec 28;60(24):10257-10267. doi: 10.1021/acs.jmedchem.7b01562., Epub 2017 Dec 7. PMID:29185746<ref>PMID:29185746</ref>

-	~~Description: Crystal structure~~ of ~~P450 CYP121 in complex with compound 6b~~.	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased Structures~~]]	+	</div>
-	[[Category: Levy, C.W]]	+	<div class="pdbe-citations 5o4k" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Mycocyclosin synthase]]
		+	[[Category: Levy, C W]]
		+	[[Category: Cytochrome p450 redox inhibitor]]
		+	[[Category: Oxidoreductase]]

OCA: Protected "5o4k" [edit=sysop:move=sysop]

OCA — Wed, 27 Sep 2017 12:02:15 GMT

Protected "5o4k" [edit=sysop:move=sysop]

←Older revision

Revision as of 12:02, 27 September 2017

OCA: New page: '''Unreleased structure''' The entry 5o4k is ON HOLD Authors: Levy, C.W. Description: Crystal structure of P450 CYP121 in complex with compound 6b. Category: Unreleased Structures ...

OCA — Wed, 27 Sep 2017 12:02:14 GMT

New page: '''Unreleased structure''' The entry 5o4k is ON HOLD Authors: Levy, C.W. Description: Crystal structure of P450 CYP121 in complex with compound 6b. Category: Unreleased Structures ...

New page

'''Unreleased structure'''

The entry 5o4k is ON HOLD

Authors: Levy, C.W.

Description: Crystal structure of P450 CYP121 in complex with compound 6b.
[[Category: Unreleased Structures]]
[[Category: Levy, C.W]]