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| ==PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F06b== | | ==PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F06b== |
| <StructureSection load='5rc5' size='340' side='right'caption='[[5rc5]], [[Resolution|resolution]] 1.03Å' scene=''> | | <StructureSection load='5rc5' size='340' side='right'caption='[[5rc5]]' scene=''> |
| == Structural highlights == | | == Structural highlights == |
| <table><tr><td colspan='2'>[[5rc5]] 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=5RC5 OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=5RC5 FirstGlance]. <br> | | <table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5RC5 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5RC5 FirstGlance]. <br> |
| </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=PG4:TETRAETHYLENE+GLYCOL'>PG4</scene>, <scene name='pdbligand=RBG:(2R)-N-tert-butylpiperidine-2-carboxamide'>RBG</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</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'>[https://proteopedia.org/fgij/fg.htm?mol=5rc5 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5rc5 OCA], [https://pdbe.org/5rc5 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5rc5 RCSB], [https://www.ebi.ac.uk/pdbsum/5rc5 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5rc5 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=5rc5 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5rc5 OCA], [http://pdbe.org/5rc5 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5rc5 RCSB], [http://www.ebi.ac.uk/pdbsum/5rc5 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5rc5 ProSAT]</span></td></tr> | |
| </table> | | </table> |
| <div style="background-color:#fffaf0;">
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| == Publication Abstract from PubMed ==
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| 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.
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| 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>
| | ==See Also== |
| | | *[[Pepsin|Pepsin]] |
| From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
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| </div>
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| <div class="pdbe-citations 5rc5" style="background-color:#fffaf0;"></div>
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| == References == | |
| <references/>
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| __TOC__ | | __TOC__ |
| </StructureSection> | | </StructureSection> |
| [[Category: Cryphonectria parasitica]]
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| [[Category: Endothiapepsin]]
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| [[Category: Large Structures]] | | [[Category: Large Structures]] |
| [[Category: Barthel, T]] | | [[Category: Weiss, MS, Wollenhaupt, J, Metz, A, Barthel, T, Lima, GMA, Heine, A, Mueller, U, Klebe, G]] |
| [[Category: Heine, A]]
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| [[Category: Klebe, G]]
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| [[Category: Lima, G M.A]]
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| [[Category: Metz, A]]
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| [[Category: Mueller, U]]
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| [[Category: Weiss, M S]]
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| [[Category: Wollenhaupt, J]]
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| [[Category: F2x-entry]]
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| [[Category: Fragmax]]
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| [[Category: Fragmaxapp]]
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| [[Category: Fragment screening]]
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| [[Category: Hydrolase]]
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| [[Category: Inhibition]]
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