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High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Schiebel J, Krimmer SG, Röwer K, Knörlein A, Wang X, Park AY, Stieler M, Ehrmann FR, Fu K, Radeva N, Krug M, Huschmann FU, Glöckner S, Weiss MS, Mueller U, Klebe G, Heine A. Schiebel J, et al. Among authors: ehrmann fr. Structure. 2016 Aug 2;24(8):1398-1409. doi: 10.1016/j.str.2016.06.010. Epub 2016 Jul 21. Structure. 2016. PMID: 27452405 Free article.
Active Site Mapping of an Aspartic Protease by Multiple Fragment Crystal Structures: Versatile Warheads To Address a Catalytic Dyad.
Radeva N, Schiebel J, Wang X, Krimmer SG, Fu K, Stieler M, Ehrmann FR, Metz A, Rickmeyer T, Betz M, Winquist J, Park AY, Huschmann FU, Weiss MS, Mueller U, Heine A, Klebe G. Radeva N, et al. Among authors: ehrmann fr. J Med Chem. 2016 Nov 10;59(21):9743-9759. doi: 10.1021/acs.jmedchem.6b01195. Epub 2016 Oct 28. J Med Chem. 2016. PMID: 27726357
Soaking suggests "alternative facts": Only co-crystallization discloses major ligand-induced interface rearrangements of a homodimeric tRNA-binding protein indicating a novel mode-of-inhibition.
Ehrmann FR, Stojko J, Metz A, Debaene F, Barandun LJ, Heine A, Diederich F, Cianférani S, Reuter K, Klebe G. Ehrmann FR, et al. PLoS One. 2017 Apr 18;12(4):e0175723. doi: 10.1371/journal.pone.0175723. eCollection 2017. PLoS One. 2017. PMID: 28419165 Free PMC article.
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