7slx
From Proteopedia
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==Vanin-1 complexed with Compound 11== | ==Vanin-1 complexed with Compound 11== | ||
| - | <StructureSection load='7slx' size='340' side='right'caption='[[7slx]]' scene=''> | + | <StructureSection load='7slx' size='340' side='right'caption='[[7slx]], [[Resolution|resolution]] 2.35Å' 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=7SLX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7SLX FirstGlance]. <br> | <table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7SLX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7SLX FirstGlance]. <br> | ||
| - | </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=7slx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7slx OCA], [https://pdbe.org/7slx PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7slx RCSB], [https://www.ebi.ac.uk/pdbsum/7slx PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7slx ProSAT]</span></td></tr> | + | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.35Å</td></tr> |
| + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=9SS:(3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile'>9SS</scene>, <scene name='pdbligand=BMA:BETA-D-MANNOSE'>BMA</scene>, <scene name='pdbligand=CSO:S-HYDROXYCYSTEINE'>CSO</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</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=7slx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7slx OCA], [https://pdbe.org/7slx PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7slx RCSB], [https://www.ebi.ac.uk/pdbsum/7slx PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7slx ProSAT]</span></td></tr> | ||
</table> | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | A diaryl ketone series was identified as vanin-1 inhibitors from a high-throughput screening campaign. While this novel scaffold provided valuable probe 2 that was used to build target confidence, concerns over the ketone moiety led to the replacement of this group. The successful replacement of this moiety was achieved with pyrimidine carboxamides derived from cyclic secondary amines that were extensively characterized using biophysical and crystallographic methods as competitive inhibitors of vanin-1. Through optimization of potency and physicochemical and ADME properties, and guided by co-crystal structures with vanin-1, 3 was identified with a suitable profile for advancement into preclinical development. | ||
| + | |||
| + | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1.,Casimiro-Garcia A, Allais C, Brennan A, Choi C, Dower G, Farley KA, Fleming M, Flick A, Frisbie RK, Hall J, Hepworth D, Jones H, Knafels JD, Kortum S, Lovering FE, Mathias JP, Mohan S, Morgan PM, Parng C, Parris K, Pullen N, Schlerman F, Stansfield J, Strohbach JW, Vajdos FF, Vincent F, Wang H, Wang X, Webster R, Wright SW J Med Chem. 2021 Dec 30. doi: 10.1021/acs.jmedchem.1c01849. PMID:34967602<ref>PMID:34967602</ref> | ||
| + | |||
| + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | ||
| + | </div> | ||
| + | <div class="pdbe-citations 7slx" style="background-color:#fffaf0;"></div> | ||
| + | == References == | ||
| + | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: Large Structures]] | [[Category: Large Structures]] | ||
[[Category: Vajdos FF]] | [[Category: Vajdos FF]] | ||
Current revision
Vanin-1 complexed with Compound 11
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