Mössbauer spectroscopy and DFT calculations on all protonation states of the 2Fe-2S cluster of the Rieske protein
Sign Up to like & getrecommendations! Published in 2017 at "Hyperfine Interactions"
DOI: 10.1007/s10751-017-1471-1
Abstract: The Thermus thermophilus Rieske protein (TtRP) contains a 2Fe-2S cluster with one iron (Fe-Cys) coordinated by four sulfur atoms (2xS2− and 2xCys) and one iron (Fe-His) by two sulfur and two nitrogen atoms (2xS2−, His134… read more here.
Keywords: protein; mms; spectroscopy; protonation states ... See more keywords
pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-018-0168-0
Abstract: Determining the net charge and protonation states populated by a small molecule in an environment of interest or the cost of altering those protonation states upon transfer to another environment is a prerequisite for predicting… read more here.
Keywords: challenge; pka prediction; pka; protonation states ... See more keywords
Insight into the Role of Active Site Protonation States and Water Molecules in the Catalytic Inhibition of DPP4 by Vildagliptin
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01558
Abstract: Vildagliptin (VIL) is an antidiabetic drug that inhibits dipeptidyl peptidase-4 (DPP4) through a covalent mechanism. The molecular bases for this inhibitory process have been addressed experimentally and computationally. Nevertheless, relevant issues remain unknown such as… read more here.
Keywords: dpp4; water; protonation states; protonation ... See more keywords
The effect on ion channel of different protonation states of E90 in channelrhodopsin-2: a molecular dynamics simulation
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DOI: 10.1039/d1ra01879e
Abstract: With E90 protonated, the proton acceptor of RSBH+ is E123 with a narrow channel along TM3; while with E90 deprotonated, proton transfer from RSBH+ to D253 generates an approximately open channel along TM2. read more here.
Keywords: channel; different protonation; protonation states; ion channel ... See more keywords
Direct Observation of the Protonation States in the Mutant Green Fluorescent Protein.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry Letters"
DOI: 10.2210/pdb6l27/pdb
Abstract: Neutron crystallography has been used to elucidate the protonation states for the enhanced green fluorescent protein, which has revolutionized imaging technologies. The structure has a deprotonated... read more here.
Keywords: protonation states; fluorescent protein; green fluorescent;