Revealing protonation states and tracking substrate in serine hydroxymethyltransferase with room-temperature X-ray and neutron crystallography

Autor: Victoria N. Drago, Claudia Campos, Mattea Hooper, Aliyah Collins, Oksana Gerlits, Kevin L. Weiss, Matthew P. Blakeley, Robert S. Phillips, Andrey Kovalevsky

Publikováno v: Communications Chemistry, Vol 6, Iss 1, Pp 1-14 (2023)

Abstract Pyridoxal 5’-phosphate (PLP)-dependent enzymes utilize a vitamin B6-derived cofactor to perform a myriad of chemical transformations on amino acids and other small molecules. Some PLP-dependent enzymes, such as serine hydroxymethyltransfer

Externí odkaz: https://doaj.org/article/bf3a96d0bdb54c288779ee1d6dd360de

Substrate Binding Stiffens Aspartate Aminotransferase by Altering the Enzyme Picosecond Vibrational Dynamics

Autor: Steven Dajnowicz, Yongqiang Cheng, Luke L. Daemen, Kevin L. Weiss, Oksana Gerlits, Timothy C. Mueser, Andrey Kovalevsky

Publikováno v: ACS Omega, Vol 5, Iss 30, Pp 18787-18797 (2020)

Externí odkaz: https://doaj.org/article/75d8f6851b6948099557ae3396fa3209

Room temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure

Autor: David A. Keen, Zoran Radić, Matthew P. Blakeley, Andrey Kovalevsky, Oksana Gerlits

Publikováno v: 'Current Research in Structural Biology ', vol: 3, pages: 206-215 (2021)
Current Research in Structural Biology, Vol 3, Iss, Pp 206-215 (2021)
Current Research in Structural Biology

Acetylcholinesterase (AChE) catalyzes hydrolysis of acetylcholine thereby terminating cholinergic nerve impulses for efficient neurotransmission. Human AChE (hAChE) is a target of nerve agent and pesticide organophosphorus compounds that covalently a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::527485f172baa0ed8481feabb6aef94b
https://doi.org/10.1016/j.crstbi.2021.08.003

Rational design, synthesis, and evaluation of uncharged, 'smart' bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase

Autor: Xiaolin Cheng, Carlo Ballatore, Xiaotian Kong, Zoran Radić, Palmer Taylor, Lukas Gorecki, Andrey Kovalevsky, Donald K. Blumenthal, Oksana Gerlits

Publikováno v: The Journal of biological chemistry, vol 295, iss 13
J Biol Chem

Organophosphate (OP) intoxications from nerve agent and OP pesticide exposures are managed with pyridinium aldoxime–based therapies whose success rates are currently limited. The pyridinium cation hampers uptake of OPs into the central nervous syst

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4649c3e494b09cb5e29a444296e402ce
https://doi.org/10.1074/jbc.ra119.012400

Joint neutron/molecular dynamics vibrational spectroscopy reveals softening of HIV-1 protease upon binding of a tight inhibitor

Autor: Daniel W. Kneller, Oksana Gerlits, Luke L. Daemen, Anna Pavlova, James C. Gumbart, Yongqiang Cheng, Andrey Kovalevsky

Publikováno v: Phys Chem Chem Phys

Biomacromolecules are inherently dynamic, and their dynamics are interwoven into function. The fast collective vibrational dynamics in proteins occurs in the low picosecond timescale corresponding to frequencies of ~5–50 cm(−1). This sub-to-low T

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::695cb0d8e3375bc36872a6796a7c43d6
https://europepmc.org/articles/PMC8940534/