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Probing Factor Xa Protein-Ligand Interactions: Accurate Free Energy Calculations and Experimental Validations of Two Series of High-Affinity Ligands.
Fernández-Bachiller MI, Hwang S, Schembri ME, Lindemann P, Guberman M, Herziger S, Specker E, Matter H, Will DW, Czech J, Wagner M, Bauer A, Schreuder H, Ritter K, Urmann M, Wehner V, Sun H, Nazaré M. Fernández-Bachiller MI, et al. Among authors: bauer a. J Med Chem. 2022 Oct 13;65(19):13013-13028. doi: 10.1021/acs.jmedchem.2c00865. Epub 2022 Sep 30. J Med Chem. 2022. PMID: 36178213
Probing the subpockets of factor Xa reveals two binding modes for inhibitors based on a 2-carboxyindole scaffold: a study combining structure-activity relationship and X-ray crystallography.
Nazaré M, Will DW, Matter H, Schreuder H, Ritter K, Urmann M, Essrich M, Bauer A, Wagner M, Czech J, Lorenz M, Laux V, Wehner V. Nazaré M, et al. Among authors: bauer a. J Med Chem. 2005 Jul 14;48(14):4511-25. doi: 10.1021/jm0490540. J Med Chem. 2005. PMID: 15999990
Fragment deconstruction of small, potent factor Xa inhibitors: exploring the superadditivity energetics of fragment linking in protein-ligand complexes.
Nazaré M, Matter H, Will DW, Wagner M, Urmann M, Czech J, Schreuder H, Bauer A, Ritter K, Wehner V. Nazaré M, et al. Among authors: bauer a. Angew Chem Int Ed Engl. 2012 Jan 23;51(4):905-11. doi: 10.1002/anie.201107091. Epub 2011 Dec 21. Angew Chem Int Ed Engl. 2012. PMID: 22190348 No abstract available.
Isolation, Co-Crystallization and Structure-Based Characterization of Anabaenopeptins as Highly Potent Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (TAFIa).
Schreuder H, Liesum A, Lönze P, Stump H, Hoffmann H, Schiell M, Kurz M, Toti L, Bauer A, Kallus C, Klemke-Jahn C, Czech J, Kramer D, Enke H, Niedermeyer THJ, Morrison V, Kumar V, Brönstrup M. Schreuder H, et al. Among authors: bauer a. Sci Rep. 2016 Sep 8;6:32958. doi: 10.1038/srep32958. Sci Rep. 2016. PMID: 27604544 Free PMC article.
Discovery, Structure Elucidation, and Biological Characterization of Nannocystin A, a Macrocyclic Myxobacterial Metabolite with Potent Antiproliferative Properties.
Hoffmann H, Kogler H, Heyse W, Matter H, Caspers M, Schummer D, Klemke-Jahn C, Bauer A, Penarier G, Debussche L, Brönstrup M. Hoffmann H, et al. Among authors: bauer a. Angew Chem Int Ed Engl. 2015 Aug 24;54(35):10145-8. doi: 10.1002/anie.201411377. Epub 2015 Jun 1. Angew Chem Int Ed Engl. 2015. PMID: 26031409
Nanomolar inhibitors of Mycobacterium tuberculosis glutamine synthetase 1: synthesis, biological evaluation and X-ray crystallographic studies.
Couturier C, Silve S, Morales R, Pessegue B, Llopart S, Nair A, Bauer A, Scheiper B, Pöverlein C, Ganzhorn A, Lagrange S, Bacqué E. Couturier C, et al. Among authors: bauer a. Bioorg Med Chem Lett. 2015 Apr 1;25(7):1455-9. doi: 10.1016/j.bmcl.2015.02.035. Epub 2015 Feb 23. Bioorg Med Chem Lett. 2015. PMID: 25770781
2,960 results