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Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Huang CY, Metz A, Lange R, Artico N, Potot C, Hazemann J, Müller M, Dos Santos M, Chambovey A, Ritz D, Eris D, Meyer S, Bourquin G, Sharpe M, Mac Sweeney A. Huang CY, et al. Among authors: metz a. Acta Crystallogr D Struct Biol. 2024 Feb 1;80(Pt 2):123-136. doi: 10.1107/S2059798324000329. Epub 2024 Jan 30. Acta Crystallogr D Struct Biol. 2024. PMID: 38289714 Free PMC article.
Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography.
Huang CY, Aumonier S, Engilberge S, Eris D, Smith KML, Leonarski F, Wojdyla JA, Beale JH, Buntschu D, Pauluhn A, Sharpe ME, Metz A, Olieric V, Wang M. Huang CY, et al. Among authors: metz a. Acta Crystallogr D Struct Biol. 2022 Aug 1;78(Pt 8):964-974. doi: 10.1107/S205979832200612X. Epub 2022 Jul 27. Acta Crystallogr D Struct Biol. 2022. PMID: 35916221 Free PMC article.
Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Dalwani S, Metz A, Huschmann FU, Weiss MS, Wierenga RK, Venkatesan R. Dalwani S, et al. Among authors: metz a. Acta Crystallogr D Struct Biol. 2024 Aug 1;80(Pt 8):605-619. doi: 10.1107/S2059798324006557. Epub 2024 Jul 16. Acta Crystallogr D Struct Biol. 2024. PMID: 39012716 Free PMC article.
Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Huschmann FU, Linnik J, Sparta K, Ühlein M, Wang X, Metz A, Schiebel J, Heine A, Klebe G, Weiss MS, Mueller U. Huschmann FU, et al. Among authors: metz a. Acta Crystallogr F Struct Biol Commun. 2016 May;72(Pt 5):346-55. doi: 10.1107/S2053230X16004623. Epub 2016 Apr 22. Acta Crystallogr F Struct Biol Commun. 2016. PMID: 27139825 Free PMC 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: metz a. 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
382 results