7foo - Revision history

OCA at 10:29, 22 May 2024

2024-05-22T10:29:13Z

← Older revision		Revision as of 10:29, 22 May 2024
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	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[7foo]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Saccharomyces_cerevisiae_S288C Saccharomyces cerevisiae S288C]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7FOO OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7FOO FirstGlance]. <br>		<table><tr><td colspan='2'>[[7foo]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Saccharomyces_cerevisiae_S288C Saccharomyces cerevisiae S288C]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7FOO OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7FOO FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DEW:2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone'>DEW</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]] 1.59Å</td></tr>
			<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DEW:2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone'>DEW</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=7foo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7foo OCA], [https://pdbe.org/7foo PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7foo RCSB], [https://www.ebi.ac.uk/pdbsum/7foo PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7foo 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=7foo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7foo OCA], [https://pdbe.org/7foo PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7foo RCSB], [https://www.ebi.ac.uk/pdbsum/7foo PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7foo ProSAT]</span></td></tr>
	</table>		</table>
Line 13:		Line 14:
	The identification of starting points for compound development is one of the key steps in early-stage drug discovery. Information-rich techniques such as crystallographic fragment screening can potentially increase the efficiency of this step by providing the structural information of the binding mode of the ligands in addition to the mere binding information. Here, we present the crystallographic screening of our 1000-plus-compound F2X-Universal Library against the complex of the yeast spliceosomal Prp8 RNaseH-like domain and the snRNP assembly factor Aar2. The observed 269 hits are distributed over 10 distinct binding sites on the surface of the protein-protein complex. Our work shows that hit clusters from large-scale crystallographic fragment screening campaigns identify known interaction sites with other proteins and suggest putative additional interaction sites. Furthermore, the inherent binding pose validation within the hit clusters may accelerate downstream compound optimization.		The identification of starting points for compound development is one of the key steps in early-stage drug discovery. Information-rich techniques such as crystallographic fragment screening can potentially increase the efficiency of this step by providing the structural information of the binding mode of the ligands in addition to the mere binding information. Here, we present the crystallographic screening of our 1000-plus-compound F2X-Universal Library against the complex of the yeast spliceosomal Prp8 RNaseH-like domain and the snRNP assembly factor Aar2. The observed 269 hits are distributed over 10 distinct binding sites on the surface of the protein-protein complex. Our work shows that hit clusters from large-scale crystallographic fragment screening campaigns identify known interaction sites with other proteins and suggest putative additional interaction sites. Furthermore, the inherent binding pose validation within the hit clusters may accelerate downstream compound optimization.

	Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.,Barthel T, Wollenhaupt J, Lima GMA, Wahl MC, Weiss MS J Med Chem. 2022 ~~Oct 19~~. doi: 10.1021/acs.jmedchem.2c01165. PMID:36260741<ref>PMID:36260741</ref>		Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.,Barthel T, Wollenhaupt J, Lima GMA, Wahl MC, Weiss MS J Med Chem. 2022 Nov 10;65(21):14630-14641. doi: 10.1021/acs.jmedchem.2c01165. , Epub 2022 Oct 19. PMID:36260741<ref>PMID:36260741</ref>

	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>		From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	</div>		</div>
	<div class="pdbe-citations 7foo" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 7foo" style="background-color:#fffaf0;"></div>

			==See Also==
			*[[Pre-mRNA splicing factors 3D structures\|Pre-mRNA splicing factors 3D structures]]
	== References ==		== References ==
	<references/>		<references/>

OCA at 07:10, 3 November 2022

2022-11-03T07:10:18Z

← Older revision		Revision as of 07:10, 3 November 2022
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	~~'''Unreleased structure'''~~

	The ~~entry 7foo~~ is ~~ON HOLD~~		==PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P08C06 from the F2X-Universal Library==
			<StructureSection load='7foo' size='340' side='right'caption='[[7foo]], [[Resolution\|resolution]] 1.59Å' scene=''>
			== Structural highlights ==
			<table><tr><td colspan='2'>[[7foo]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Saccharomyces_cerevisiae_S288C Saccharomyces cerevisiae S288C]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7FOO OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7FOO FirstGlance]. <br>
			</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DEW:2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone'>DEW</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=7foo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7foo OCA], [https://pdbe.org/7foo PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7foo RCSB], [https://www.ebi.ac.uk/pdbsum/7foo PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7foo ProSAT]</span></td></tr>
			</table>
			== Function ==
			[https://www.uniprot.org/uniprot/PRP8_YEAST PRP8_YEAST] Required for pre-spliceosome formation, which is the first step of pre-mRNA splicing. This protein is associated with snRNP U5. Has a role in branch site-3' splice site selection. Associates with the branch site-3' splice 3'-exon region. Also has a role in cell cycle.<ref>PMID:2835658</ref> <ref>PMID:9150140</ref> <ref>PMID:12773561</ref> <ref>PMID:18779563</ref>
			<div style="background-color:#fffaf0;">
			== Publication Abstract from PubMed ==
			The identification of starting points for compound development is one of the key steps in early-stage drug discovery. Information-rich techniques such as crystallographic fragment screening can potentially increase the efficiency of this step by providing the structural information of the binding mode of the ligands in addition to the mere binding information. Here, we present the crystallographic screening of our 1000-plus-compound F2X-Universal Library against the complex of the yeast spliceosomal Prp8 RNaseH-like domain and the snRNP assembly factor Aar2. The observed 269 hits are distributed over 10 distinct binding sites on the surface of the protein-protein complex. Our work shows that hit clusters from large-scale crystallographic fragment screening campaigns identify known interaction sites with other proteins and suggest putative additional interaction sites. Furthermore, the inherent binding pose validation within the hit clusters may accelerate downstream compound optimization.

	~~Authors:~~ Barthel, T., Wollenhaupt, J., Lima, G.M.~~A., Wahl, M~~.C.~~, Weiss, M~~.S.		Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.,Barthel T, Wollenhaupt J, Lima GMA, Wahl MC, Weiss MS J Med Chem. 2022 Oct 19. doi: 10.1021/acs.jmedchem.2c01165. PMID:36260741<ref>PMID:36260741</ref>

	~~Description: PanDDA analysis group deposition~~ --~~Aar2~~/~~RNaseH in complex with fragment P08C06 from the F2X-Universal Library~~		From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	[[Category: ~~Unreleased~~ Structures]]		</div>
	[[Category: ~~Wahl, M.C~~]]		<div class="pdbe-citations 7foo" style="background-color:#fffaf0;"></div>
	[[Category: Lima~~, G.M.A~~]]		== References ==
	[[Category: ~~Weiss, M.S~~]]		<references/>
	[[Category: ~~Wollenhaupt, J~~]]		__TOC__
	[[Category: ~~Barthel, T~~]]		</StructureSection>
			[[Category: Large Structures]]
			[[Category: Saccharomyces cerevisiae S288C]]
			[[Category: Barthel T]]
			[[Category: Lima GMA]]
			[[Category: Wahl MC]]
			[[Category: Weiss MS]]
			[[Category: Wollenhaupt J]]

OCA at 04:20, 28 September 2022

2022-09-28T04:20:45Z

← Older revision		Revision as of 04:20, 28 September 2022
Line 3:		Line 3:
	The entry 7foo is ON HOLD		The entry 7foo is ON HOLD

	Authors: Barthel, ~~Tatjana~~, Wollenhaupt, ~~Jan~~, Lima, ~~Gustavo~~ M.A., Wahl, ~~Markus~~ C., Weiss, ~~Manfred~~ S.		Authors: Barthel, T., Wollenhaupt, J., Lima, G.M.A., Wahl, M.C., Weiss, M.S.

	Description: PanDDA analysis group deposition --Aar2/RNaseH in complex with fragment P08C06 from the F2X-Universal Library		Description: PanDDA analysis group deposition --Aar2/RNaseH in complex with fragment P08C06 from the F2X-Universal Library
	[[Category: Unreleased Structures]]		[[Category: Unreleased Structures]]
	[[Category: ~~Barthel, Tatjana, Wollenhaupt, Jan~~, Lima, ~~Gustavo~~ M.A]]		[[Category: Wahl, M.C]]
	[[Category: ~~Wahl~~, ~~Markus C~~]]		[[Category: Lima, G.M.A]]
	[[Category: ~~Weiss~~, ~~Manfred S~~]]		[[Category: Weiss, M.S]]
			[[Category: Wollenhaupt, J]]
			[[Category: Barthel, T]]

OCA: Protected "7foo" [edit=sysop:move=sysop]

2022-08-31T05:14:02Z

Protected "7foo" [edit=sysop:move=sysop]

← Older revision	Revision as of 05:14, 31 August 2022
(No difference)

OCA: New page: '''Unreleased structure''' The entry 7foo is ON HOLD Authors: Barthel, Tatjana, Wollenhaupt, Jan, Lima, Gustavo M.A., Wahl, Markus C., Weiss, Manfred S. Description: PanDDA analysis gr...

2022-08-31T05:14:00Z

New page: '''Unreleased structure''' The entry 7foo is ON HOLD Authors: Barthel, Tatjana, Wollenhaupt, Jan, Lima, Gustavo M.A., Wahl, Markus C., Weiss, Manfred S. Description: PanDDA analysis gr...

New page

'''Unreleased structure'''

The entry 7foo is ON HOLD

Authors: Barthel, Tatjana, Wollenhaupt, Jan, Lima, Gustavo M.A., Wahl, Markus C., Weiss, Manfred S.

Description: PanDDA analysis group deposition --Aar2/RNaseH in complex with fragment P08C06 from the F2X-Universal Library
[[Category: Unreleased Structures]]
[[Category: Barthel, Tatjana, Wollenhaupt, Jan, Lima, Gustavo M.A]]
[[Category: Wahl, Markus C]]
[[Category: Weiss, Manfred S]]