Mutation of Tyr137 of the universal Escherichia coli fimbrial adhesin FimH relaxes the tyrosine gate prior to mannose binding

Autor: Said Rabbani, Eva-Maria Krammer, Goedele Roos, Adam Zalewski, Roland Preston, Sameh Eid, Pascal Zihlmann, Martine Prévost, Marc F. Lensink, Andrew Thompson, Beat Ernst, Julie Bouckaert

Publikováno v: IUCrJ, Vol 4, Iss 1, Pp 7-23 (2017)

The most prevalent diseases manifested by Escherichia coli are acute and recurrent bladder infections and chronic inflammatory bowel diseases such as Crohn's disease. E. coli clinical isolates express the FimH adhesin, which consists of a mannose-spe

Externí odkaz: https://doaj.org/article/d86faef2f2ce48af946c95b24edbfd5b

How thioredoxin dissociates its mixed disulfide.

Autor: Goedele Roos, Nicolas Foloppe, Koen Van Laer, Lode Wyns, Lennart Nilsson, Paul Geerlings, Joris Messens

Publikováno v: PLoS Computational Biology, Vol 5, Iss 8, p e1000461 (2009)

The dissociation mechanism of the thioredoxin (Trx) mixed disulfide complexes is unknown and has been debated for more than twenty years. Specifically, opposing arguments for the activation of the nucleophilic cysteine as a thiolate during the dissoc

Externí odkaz: https://doaj.org/article/4f596919d83a42cda0c68aaf17e2fe37

On the influence of water on THz vibrational spectral features of molecular crystals

Autor: Sergey Mitryukovskiy, Danny E. P. Vanpoucke, Yue Bai, Théo Hannotte, Mélanie Lavancier, Djamila Hourlier, Goedele Roos, Romain Peretti

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, 2022, 24 (10), pp.6107-6125. ⟨10.1039/D1CP03261E⟩
2022 47th International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THz)
2022 47th International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THz), Aug 2022, Delft, Netherlands. ⟨10.1109/IRMMW-THz50927.2022.9896035⟩
Physical Chemistry Chemical Physics, 24(10), 6107-6125. Royal Society of Chemistry

The nanoscale structure of molecular assemblies plays a major role in many (mu)-biological mechanisms. Molecular crystals are one of the most simple of these assemblies and are widely used in a variety of applications from pharmaceuticals and agroche

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::55000a6588152a0ea1e8971f44baa8e7
https://doi.org/10.1039/d1cp03261e

Histidine versus Cysteine-Bearing Heme-Dependent Halogen Peroxidases: Parallels and Differences for Cl– Oxidation

Autor: Goedele Roos, Jeremy N. Harvey

Publikováno v: Journal of Physical Chemistry B
Journal of Physical Chemistry B, American Chemical Society, 2021, The Journal of Physical Chemistry B, 125 (1), pp.74-85. ⟨10.1021/acs.jpcb.0c09409⟩
Journal of Physical Chemistry B, American Chemical Society, 2021, 125 (1), pp.74-85. ⟨10.1021/acs.jpcb.0c09409⟩
Journal of Physical Chemistry B, 2021, The Journal of Physical Chemistry B, 125 (1), pp.74-85. ⟨10.1021/acs.jpcb.0c09409⟩
Journal of Physical Chemistry B, 2021, 125 (1), pp.74-85. ⟨10.1021/acs.jpcb.0c09409⟩

International audience; The homodimeric myeloperoxidase (MPO) features a histidine as a proximal ligand and a sulfonium linkage covalently attaching the heme porphyrin ring to the protein. MPO is able to catalyze Cl– oxidation with about the same e

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fc2dbf751840db8febd04ef6c49cd0c7
https://hal.univ-lille.fr/hal-03178375

How Mg2+ ions lower the S(N)2@P barrier in enzymatic triphosphate hydrolysis

Autor: F. Matthias Bickelhaupt, Marc A. van Bochove, Trevor A. Hamlin, Célia Fonseca Guerra, Goedele Roos

Publikováno v: Chemical Communications
Chemical Communications, 2018, 54 (28), pp.3448-3451. ⟨10.1039/c8cc00700d⟩
Chemical Communications, 54(28), 3448-3451. Royal Society of Chemistry
Chemical Communications, Royal Society of Chemistry, 2018, 54 (28), pp.3448-3451. ⟨10.1039/c8cc00700d⟩
Chemical Communications, 54, 3448-3451
Van Bochove, M A, Roos, G, Fonseca Guerra, C, Hamlin, T A & Bickelhaupt, F M 2018, ' How Mg 2+ ions lower the S N 2@P barrier in enzymatic triphosphate hydrolysis ', Chemical Communications, vol. 54, no. 28, pp. 3448-3451 . https://doi.org/10.1039/c8cc00700d
Chemical Communications, 54, 28, pp. 3448-3451

Our quantum chemical activation strain analyses demonstrate how Mg2+ lowers the barrier of the enzymatic triphosphate hydrolysis through two distinct mechanisms: (a) weakening of the leaving-group bond, thereby decreasing activation strain; and (b) t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::15351746f4cf8a7b9b62486bf9c9feed
https://doi.org/10.1039/c8cc00700d