6try - Revision history

OCA at 06:26, 1 October 2025

2025-10-01T06:26:50Z

← Older revision		Revision as of 06:26, 1 October 2025
Line 3:		Line 3:
	<StructureSection load='6try' size='340' side='right'caption='[[6try]], [[Resolution\|resolution]] 2.90Å' scene=''>		<StructureSection load='6try' size='340' side='right'caption='[[6try]], [[Resolution\|resolution]] 2.90Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>~~[[6try]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens].~~ Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6TRY OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6TRY FirstGlance]. <br>		<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6TRY OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6TRY FirstGlance]. <br>
	</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models\|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution\|Resolution]] 2.9Å</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]] 2.9Å</td></tr>
	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene>, <scene name='pdbligand=NW8:8-(4-chlorophenyl)-2-phenyl-imidazo[1,2-a]pyridine'>NW8</scene></td></tr>		<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene>, <scene name='pdbligand=NW8:8-(4-chlorophenyl)-2-phenyl-imidazo[1,2-a]pyridine'>NW8</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=6try FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6try OCA], [https://pdbe.org/6try PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6try RCSB], [https://www.ebi.ac.uk/pdbsum/6try PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6try 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=6try FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6try OCA], [https://pdbe.org/6try PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6try RCSB], [https://www.ebi.ac.uk/pdbsum/6try PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6try ProSAT]</span></td></tr>
	</table>		</table>
	~~== Disease ==~~
	~~[https://www.uniprot.org/uniprot/AL1A3_HUMAN AL1A3_HUMAN] Isolated anophthalmia - microphthalmia. The disease is caused by mutations affecting the gene represented in this entry.~~
	~~== Function ==~~
	[https://www.uniprot.org/uniprot/AL1A3_HUMAN AL1A3_HUMAN] Recognizes as substrates free retinal and cellular retinol-binding protein-bound retinal. Seems to be the key enzyme in the formation of an RA gradient along the dorso-ventral axis during the early eye development and also in the development of the olfactory system (By similarity).
	~~<div style="background-color:#fffaf0;">~~
	~~== Publication Abstract from PubMed ==~~
	Members of the aldehyde dehydrogenase 1A family are commonly acknowledged as hallmarks of cancer stem cells, and their overexpression is significantly associated with poor prognosis in different types of malignancies. Accordingly, treatments targeting these enzymes may represent a successful strategy to fight cancer. In this work we describe a novel series of imidazo[1,2-a]pyridines, designed as aldehyde dehydrogenase inhibitors by means of a structure-based optimization of a previously developed lead. The novel compounds were evaluated in vitro for their activity and selectivity against the three isoforms of the ALDH1A family and investigated through crystallization and modeling studies for their ability to interact with the catalytic site of the 1A3 isoform. Compound 3f emerged as the first in class submicromolar competitive inhibitor of the target enzyme.

	Progress in the Field of Aldehyde Dehydrogenase Inhibitors: Novel Imidazo[1,2-a]pyridines against the 1A Family.,Quattrini L, Gelardi ELM, Petrarolo G, Colombo G, Ferraris DM, Picarazzi F, Rizzi M, Garavaglia S, La Motta C ACS Med Chem Lett. 2020 Mar 25;11(5):963-970. doi: , 10.1021/acsmedchemlett.9b00686. eCollection 2020 May 14. PMID:32435412<ref>PMID:32435412</ref>

	~~From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>~~
	~~</div>~~
	~~<div class="pdbe-citations 6try" style="background-color:#fffaf0;"></div>~~

	==See Also==		==See Also==
	*[[Aldehyde dehydrogenase 3D structures\|Aldehyde dehydrogenase 3D structures]]		*[[Aldehyde dehydrogenase 3D structures\|Aldehyde dehydrogenase 3D structures]]
	~~== References ==~~
	~~<references/>~~
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	~~[[Category: Homo sapiens]]~~
	[[Category: Large Structures]]		[[Category: Large Structures]]
	[[Category: ~~Garavaglia S~~]]		[[Category: Edoardo LMG]]
	[[Category: ~~Gelardi ELM~~]]		[[Category: Silvia G]]

OCA at 13:08, 24 January 2024

2024-01-24T13:08:06Z

← Older revision		Revision as of 13:08, 24 January 2024
Line 1:		Line 1:

	==Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with MF13 inhibitor compound==		==Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with MF13 inhibitor compound==
	<StructureSection load='6try' size='340' side='right'caption='[[6try]]' scene=''>		<StructureSection load='6try' size='340' side='right'caption='[[6try]], [[Resolution\|resolution]] 2.90Å' 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=6TRY OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://proteopedia.org/fgij/fg.htm?mol=6TRY FirstGlance]. <br>		<table><tr><td colspan='2'>[[6try]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6TRY OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6TRY 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=6try FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6try OCA], [~~http~~://pdbe.org/6try PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=6try RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/6try PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=6try ProSAT]</span></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]] 2.9Å</td></tr>
			<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene>, <scene name='pdbligand=NW8:8-(4-chlorophenyl)-2-phenyl-imidazo[1,2-a]pyridine'>NW8</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=6try FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6try OCA], [https://pdbe.org/6try PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6try RCSB], [https://www.ebi.ac.uk/pdbsum/6try PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6try ProSAT]</span></td></tr>
	</table>		</table>
			== Disease ==
			[https://www.uniprot.org/uniprot/AL1A3_HUMAN AL1A3_HUMAN] Isolated anophthalmia - microphthalmia. The disease is caused by mutations affecting the gene represented in this entry.
			== Function ==
			[https://www.uniprot.org/uniprot/AL1A3_HUMAN AL1A3_HUMAN] Recognizes as substrates free retinal and cellular retinol-binding protein-bound retinal. Seems to be the key enzyme in the formation of an RA gradient along the dorso-ventral axis during the early eye development and also in the development of the olfactory system (By similarity).
			<div style="background-color:#fffaf0;">
			== Publication Abstract from PubMed ==
			Members of the aldehyde dehydrogenase 1A family are commonly acknowledged as hallmarks of cancer stem cells, and their overexpression is significantly associated with poor prognosis in different types of malignancies. Accordingly, treatments targeting these enzymes may represent a successful strategy to fight cancer. In this work we describe a novel series of imidazo[1,2-a]pyridines, designed as aldehyde dehydrogenase inhibitors by means of a structure-based optimization of a previously developed lead. The novel compounds were evaluated in vitro for their activity and selectivity against the three isoforms of the ALDH1A family and investigated through crystallization and modeling studies for their ability to interact with the catalytic site of the 1A3 isoform. Compound 3f emerged as the first in class submicromolar competitive inhibitor of the target enzyme.

			Progress in the Field of Aldehyde Dehydrogenase Inhibitors: Novel Imidazo[1,2-a]pyridines against the 1A Family.,Quattrini L, Gelardi ELM, Petrarolo G, Colombo G, Ferraris DM, Picarazzi F, Rizzi M, Garavaglia S, La Motta C ACS Med Chem Lett. 2020 Mar 25;11(5):963-970. doi: , 10.1021/acsmedchemlett.9b00686. eCollection 2020 May 14. PMID:32435412<ref>PMID:32435412</ref>

			From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
			</div>
			<div class="pdbe-citations 6try" style="background-color:#fffaf0;"></div>

			==See Also==
			*[[Aldehyde dehydrogenase 3D structures\|Aldehyde dehydrogenase 3D structures]]
			== References ==
			<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
			[[Category: Homo sapiens]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
	[[Category: ~~Edoardo LMG~~]]		[[Category: Garavaglia S]]
	[[Category: ~~Silvia G~~]]		[[Category: Gelardi ELM]]

OCA at 05:48, 20 January 2021

2021-01-20T05:48:05Z

← Older revision		Revision as of 05:48, 20 January 2021
Line 1:		Line 1:
	~~'''Unreleased structure'''~~

	~~The entry~~ 6try is ~~ON HOLD until Paper Publication~~		==Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with MF13 inhibitor compound==
			<StructureSection load='6try' size='340' side='right'caption='[[6try]]' scene=''>
	~~Authors~~: ~~Edoardo~~, L.M.G., ~~Silvia~~, G.		== Structural highlights ==
			<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6TRY OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6TRY FirstGlance]. <br>
	~~Description: Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with MF13 inhibitor compound~~		</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=6try FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6try OCA], [http://pdbe.org/6try PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6try RCSB], [http://www.ebi.ac.uk/pdbsum/6try PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6try ProSAT]</span></td></tr>
	[[Category: ~~Unreleased~~ Structures]]		</table>
	[[Category: Edoardo~~, L.M.G~~]]		__TOC__
	[[Category: Silvia, G]]		</StructureSection>
			[[Category: Large Structures]]
			[[Category: Edoardo LMG]]
			[[Category: Silvia G]]

OCA at 06:22, 22 July 2020

2020-07-22T06:22:16Z

← Older revision		Revision as of 06:22, 22 July 2020
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

	The entry 6try is ON HOLD		The entry 6try is ON HOLD until Paper Publication

	Authors: Edoardo, L.M.G., Silvia, G.		Authors: Edoardo, L.M.G., Silvia, G.

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

2019-12-25T07:27:31Z

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

← Older revision	Revision as of 07:27, 25 December 2019
(No difference)

OCA: New page: '''Unreleased structure''' The entry 6try is ON HOLD Authors: Edoardo, L.M.G., Silvia, G. Description: Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with MF13 inhibi...

2019-12-25T07:27:29Z

New page: '''Unreleased structure''' The entry 6try is ON HOLD Authors: Edoardo, L.M.G., Silvia, G. Description: Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with MF13 inhibi...

New page

'''Unreleased structure'''

The entry 6try is ON HOLD

Authors: Edoardo, L.M.G., Silvia, G.

Description: Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with MF13 inhibitor compound
[[Category: Unreleased Structures]]
[[Category: Edoardo, L.M.G]]
[[Category: Silvia, G]]