Low-Barrier Hydrogen Bond in Fujikurin A-D: A Computational Study. [PDF]
ACS Omega, 2022 The compounds Fujikurin A, B, and D, recently isolated from Fusarium fujikuroi, possess intramolecular low-barrier hydrogen bonds (LBHBs), which are hydrogen bonds with a very low-energy barrier for proton transfer. The isolated compounds have a hydrogen-bonded proton that appears to rapidly switch between two equilibrium states via a transition state (
Tanaka H +3 more
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Ligand-Induced Proton Transfer and Low-Barrier Hydrogen Bond Revealed by X-ray Crystallography. [PDF]
J Am Chem Soc, 2015 Ligand binding can change the pKa of protein residues and influence enzyme catalysis. Herein, we report three sub-Angstrom resolution X-ray crystal structures of CTX-M \u3b2-lactamase, representing three stages of the enzymatic pathway, apo protein (0 ...
Nichols DA +10 more
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Vibrational analysis on the revised potential energy curve of the low-barrier hydrogen bond in photoactive yellow protein [PDF]
Computational and Structural Biotechnology Journal, 2016 Photoactive yellow protein (PYP) has a characteristic hydrogen bond (H bond) between p-coumaric acid chromophore and Glu46, whose OH bond length has been observed to be 1.21 Å by the neutron diffraction technique [Proc. Natl. Acad. Sci.
Yusuke Kanematsu +3 more
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Pseudo-Jahn-Teller origin of the low barrier hydrogen bond in N2H7+ [PDF]
The Journal of Chemical Physics, 2008 The microscopic origin and quantum effects of the low barrier hydrogen bond (LBHB) in the proton-bound ammonia dimer cation N2H7+ were studied by means of ab initio and density-functional theory(DFT) methods.
Pablo García‐Fernández +5 more
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Contribution of a low-barrier hydrogen bond to catalysis is not significant in ketosteroid isomerase. [PDF]
Mol Cells, 2015 Low-barrier hydrogen bonds (LBHBs) have been proposed to have important influences on the enormous reaction rate increases achieved by many enzymes. Δ(5)-3-ketosteroid isomerase (KSI) catalyzes the allylic isomerization of Δ(5)-3-ketosteroid to its conjugated Δ(4)-isomers at a rate that approaches the diffusion limit. Tyr14, a catalytic residue of KSI,
Jang DS +7 more
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Direct evidence of a low barrier hydrogen bond in the catalytic triad of a Serine protease. [PDF]
Sci Rep, 2018 AbstractSerine proteases are one of the largest groups of enzymes, found in both eukaryotes and prokaryotes, and are responsible for many different functions. The detailed information about the hydrogen-bonds in the catalytic triad (Asp…His…Ser) of these enzymes is of importance in order to fully understand the mechanism of action. The aspartate of the
Agback P, Agback T.
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A low-barrier hydrogen bond mediates antibiotic resistance in a noncanonical catalytic triad. [PDF]
Sci Adv, 2018 Substrate participation in forming a catalytic triad aids in antibiotic resistance by aminoglycoside N3 -acetyltransferases.
Kumar P, Serpersu EH, Cuneo MJ.
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Distinction between low-barrier hydrogen bond and ordinary hydrogen bond: a case study of varying nature of charge assisted hydrogen bonds of diglycine perchlorate crystal [PDF]
Materials Research Express, 2023 Hydrogen bonding is a complex phenomenon that is a resultant of many energy components like the electrostatic, dispersive, covalent, charge cloud overlap repulsion etc, nature of hydrogen bond (H-bond) depends on which of these components play a dominant
Rajul Ranjan Choudhury +2 more
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Low-barrier hydrogen bond in photoactive yellow protein [PDF]
Proceedings of the National Academy of Sciences, 2009 Low-barrier hydrogen bonds (LBHBs) have been proposed to play roles in protein functions, including enzymatic catalysis and proton transfer. Transient formation of LBHBs is expected to stabilize specific reaction intermediates. However, based on experimental results and theoretical considerations, arguments against the importance of LBHB in proteins ...
Shigeo Yamaguchi +7 more
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Low-Barrier Hydrogen Bond Determines Target-Binding Affinity and Specificity of the Antitubercular Drug Bedaquiline. [PDF]
ACS Med Chem Lett, 2023 Słabońska J +3 more
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