7ign: Difference between revisions
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New page: '''Unreleased structure''' The entry 7ign is ON HOLD Authors: Wollenhaupt, J., Benz, L.S., Jirgensons, A., Miletic, T., Mueller, U., Weiss, M.S. Description: Endothiapepsin crystal B04... |
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==Endothiapepsin crystal B04a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation== | |||
<StructureSection load='7ign' size='340' side='right'caption='[[7ign]], [[Resolution|resolution]] 1.24Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[7ign]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Cryphonectria_parasitica Cryphonectria parasitica]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7IGN OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7IGN 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]] 1.24Å</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=7ign FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7ign OCA], [https://pdbe.org/7ign PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7ign RCSB], [https://www.ebi.ac.uk/pdbsum/7ign PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7ign ProSAT]</span></td></tr> | |||
</table> | |||
== Function == | |||
[https://www.uniprot.org/uniprot/CARP_CRYPA CARP_CRYPA] | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
Quite frequently, it is the progression of initial crystallographic fragment screening hits into more potent binders to their target, which constitutes the major bottleneck in many academic compound or drug development projects. While high quality starting points are critical to the success of a drug development project, it is equally important to have accessible pathways for further compound development. Here, we present two crystallographic fragment screening campaigns using a 96 fragment sub-selection of the European Fragment Screening Library (EFSL) provided by EU-OPENSCREEN. The two campaigns against the targets endothiapepsin and the NS2B-NS3 Zika protease, yielded hit rates of 31% and 18%, respectively. Further, we present how within the framework of the EU-OPENSCREEN European Research Infrastructure Consortium (ERIC) fast identification of follow-up compounds can be realized. With just one round of testing related compounds from the European Chemical Biology Library, two follow-up binders for each of the two targets could be identified proving the feasibility of this approach. | |||
From fragments to follow-ups: rapid hit expansion by making use of EU-OPENSCREEN resources.,Benz LS, Wollenhaupt J, Jirgensons A, Miletic T, Mueller U, Weiss MS RSC Med Chem. 2025 Oct 22. doi: 10.1039/d5md00684h. PMID:41132859<ref>PMID:41132859</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
[[Category: | </div> | ||
[[Category: | <div class="pdbe-citations 7ign" style="background-color:#fffaf0;"></div> | ||
[[Category: Benz | == References == | ||
[[Category: | <references/> | ||
[[Category: | __TOC__ | ||
[[Category: | </StructureSection> | ||
[[Category: Weiss | [[Category: Cryphonectria parasitica]] | ||
[[Category: Large Structures]] | |||
[[Category: Benz LS]] | |||
[[Category: Jirgensons A]] | |||
[[Category: Miletic T]] | |||
[[Category: Mueller U]] | |||
[[Category: Weiss MS]] | |||
[[Category: Wollenhaupt J]] | |||
Latest revision as of 09:19, 6 November 2025
Endothiapepsin crystal B04a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
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