5r3t
From Proteopedia
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==PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 53, DMSO-Free== | ==PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 53, DMSO-Free== | ||
| - | <StructureSection load='5r3t' size='340' side='right'caption='[[5r3t]] | + | <StructureSection load='5r3t' size='340' side='right'caption='[[5r3t]]' scene=''> |
== Structural highlights == | == Structural highlights == | ||
| - | <table><tr><td colspan='2'> | + | <table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5R3T OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5R3T FirstGlance]. <br> |
| - | </td></tr><tr id=' | + | </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='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=5r3t FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5r3t OCA], [https://pdbe.org/5r3t PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5r3t RCSB], [https://www.ebi.ac.uk/pdbsum/5r3t PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5r3t 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=5r3t FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5r3t OCA], [https://pdbe.org/5r3t PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5r3t RCSB], [https://www.ebi.ac.uk/pdbsum/5r3t PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5r3t 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. | ||
| - | + | ==See Also== | |
| - | + | *[[Pepsin|Pepsin]] | |
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__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
| - | [[Category: Cryphonectria parasitica]] | ||
| - | [[Category: Endothiapepsin]] | ||
[[Category: Large Structures]] | [[Category: Large Structures]] | ||
| - | [[Category: | + | [[Category: Wollenhaupt, J, Metz, A, Barthel, T, Lima, GMA, Heine, A, Mueller, U, Klebe, G, Weiss, MS]] |
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Current revision
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 53, DMSO-Free
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