View source for 7z25


==TRYPSIN (BOVINE) COMPLEXED WITH compound 12==
<StructureSection load='7z25' size='340' side='right'caption='[[7z25]], [[Resolution|resolution]] 1.35&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7Z25 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7Z25 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]] 1.35&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=IAF:2-(5-bromanyl-7-fluoranyl-2-methyl-1H-indol-3-yl)ethanamine'>IAF</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=7z25 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7z25 OCA], [https://pdbe.org/7z25 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7z25 RCSB], [https://www.ebi.ac.uk/pdbsum/7z25 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7z25 ProSAT]</span></td></tr>
</table>
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== Publication Abstract from PubMed ==
Ligand-based (19) F NMR screening is a highly effective and well-established hit-finding approach. The high sensitivity to protein binding makes it particularly suitable for fragment screening. Different criteria can be considered for generating fluorinated fragment libraries. One common strategy is to assemble a large, diverse, well-designed and characterized fragment library which is screened in mixtures, generated based on experimental (19) F NMR chemical shifts. Here, we introduce a complementary knowledge-based (19) F NMR screening approach, named (19) Focused screening, enabling the efficient screening of putative active molecules selected by computational hit finding methodologies, in mixtures assembled and on-the-fly deconvoluted based on predicted (19) F NMR chemical shifts. In this study, we developed a novel approach, named LEFshift, for (19) F NMR chemical shift prediction using rooted topological fluorine torsion fingerprints in combination with a random forest machine learning method. A demonstration of this approach to a real test case is reported.

Efficient Screening of Target-Specific Selected Compounds in Mixtures by (19) F NMR Binding Assay with Predicted (19) F NMR Chemical Shifts.,Vulpetti A, Lingel A, Dalvit C, Schiering N, Oberer L, Henry C, Lu Y ChemMedChem. 2022 Apr 27:e202200163. doi: 10.1002/cmdc.202200163. PMID:35475323<ref>PMID:35475323</ref>

From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 7z25" style="background-color:#fffaf0;"></div>

==See Also==
*[[Trypsin 3D structures|Trypsin 3D structures]]
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Large Structures]]
[[Category: Dalvit C]]
[[Category: Schiering N]]
[[Category: Vulpetti A]]