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==PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry C04, DMSO-free== | ==PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry C04, DMSO-free== | ||
<StructureSection load='5r1v' size='340' side='right'caption='[[5r1v]]' scene=''> | <StructureSection load='5r1v' size='340' side='right'caption='[[5r1v]], [[Resolution|resolution]] 0.94Å' 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=5R1V OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=5R1V FirstGlance]. <br> | <table><tr><td colspan='2'>[[5r1v]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Cryphonectria_parasitica Cryphonectria parasitica]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5R1V OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=5R1V 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=5r1v FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5r1v OCA], [http://pdbe.org/5r1v PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5r1v RCSB], [http://www.ebi.ac.uk/pdbsum/5r1v PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5r1v 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=R8S:2-hydrazinyl-4-methoxypyrimidine'>R8S</scene></td></tr> | ||
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Endothiapepsin Endothiapepsin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.22 3.4.23.22] </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=5r1v FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5r1v OCA], [http://pdbe.org/5r1v PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5r1v RCSB], [http://www.ebi.ac.uk/pdbsum/5r1v PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5r1v ProSAT]</span></td></tr> | |||
</table> | </table> | ||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
Crystallographic fragment screening (CFS) provides excellent starting points for projects concerned with drug discovery or biochemical tool compound development. One of the fundamental prerequisites for effective CFS is the availability of a versatile fragment library. Here, we report on the assembly of the 1,103-compound F2X-Universal Library and its 96-compound sub-selection, the F2X-Entry Screen. Both represent the available fragment chemistry and are highly diverse in terms of their 3D-pharmacophore variations. Validation of the F2X-Entry Screen in CFS campaigns using endothiapepsin and the Aar2/RNaseH complex yielded hit rates of 30% and 21%, respectively, and revealed versatile binding sites. Dry presentation of the libraries allows CFS campaigns to be carried out with or without the co-solvent DMSO present. Most of the hits in our validation campaigns could be reproduced also in the absence of DMSO. Consequently, CFS can be carried out more efficiently and for a wider range of conditions and targets. | |||
F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.,Wollenhaupt J, Metz A, Barthel T, Lima GMA, Heine A, Mueller U, Klebe G, Weiss MS Structure. 2020 Jun 2;28(6):694-706.e5. doi: 10.1016/j.str.2020.04.019. Epub 2020, May 14. PMID:32413289<ref>PMID:32413289</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
</div> | |||
<div class="pdbe-citations 5r1v" style="background-color:#fffaf0;"></div> | |||
== References == | |||
<references/> | |||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: Cryphonectria parasitica]] | |||
[[Category: Endothiapepsin]] | |||
[[Category: Large Structures]] | [[Category: Large Structures]] | ||
[[Category: | [[Category: Barthel, T]] | ||
[[Category: Heine, A]] | |||
[[Category: Klebe, G]] | |||
[[Category: Lima, G M.A]] | |||
[[Category: Metz, A]] | |||
[[Category: Mueller, U]] | |||
[[Category: Weiss, M S]] | |||
[[Category: Wollenhaupt, J]] | |||
[[Category: Hydrolase]] | |||
Revision as of 17:23, 8 July 2020
PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry C04, DMSO-freePanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry C04, DMSO-free
Structural highlights
Publication Abstract from PubMedCrystallographic fragment screening (CFS) provides excellent starting points for projects concerned with drug discovery or biochemical tool compound development. One of the fundamental prerequisites for effective CFS is the availability of a versatile fragment library. Here, we report on the assembly of the 1,103-compound F2X-Universal Library and its 96-compound sub-selection, the F2X-Entry Screen. Both represent the available fragment chemistry and are highly diverse in terms of their 3D-pharmacophore variations. Validation of the F2X-Entry Screen in CFS campaigns using endothiapepsin and the Aar2/RNaseH complex yielded hit rates of 30% and 21%, respectively, and revealed versatile binding sites. Dry presentation of the libraries allows CFS campaigns to be carried out with or without the co-solvent DMSO present. Most of the hits in our validation campaigns could be reproduced also in the absence of DMSO. Consequently, CFS can be carried out more efficiently and for a wider range of conditions and targets. F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.,Wollenhaupt J, Metz A, Barthel T, Lima GMA, Heine A, Mueller U, Klebe G, Weiss MS Structure. 2020 Jun 2;28(6):694-706.e5. doi: 10.1016/j.str.2020.04.019. Epub 2020, May 14. PMID:32413289[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. References
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