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Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms
Metabolism of xenobiotics remains a central challenge for the discovery and development of
drugs, cosmetics, nutritional supplements, and agrochemicals. Metabolic transformations …
drugs, cosmetics, nutritional supplements, and agrochemicals. Metabolic transformations …
A novel type of allosteric regulation: functional cooperativity in monomeric proteins
Cooperative functional properties and allosteric regulation in cytochromes P450 play an
important role in xenobiotic metabolism and define one of the main mechanisms of drug …
important role in xenobiotic metabolism and define one of the main mechanisms of drug …
Site-specific 1D and 2D IR spectroscopy to characterize the conformations and dynamics of protein molecular recognition
Proteins exist as ensembles of interconverting states on a complex energy landscape. A
complete, molecular-level understanding of their function requires knowledge of the …
complete, molecular-level understanding of their function requires knowledge of the …
Detection of substrate-dependent conformational changes in the P450 fold by nuclear magnetic resonance
AM Colthart, DR Tietz, Y Ni, JL Friedman, M Dang… - Scientific reports, 2016 - nature.com
Cytochrome P450 monooxygenases typically catalyze the insertion of one atom of oxygen
from O2 into unactivated carbon-hydrogen and carbon-carbon bonds, with concomitant …
from O2 into unactivated carbon-hydrogen and carbon-carbon bonds, with concomitant …
Tracking protein–protein interactions by NMR: conformational selection in human steroidogenic cytochrome P450 CYP17A1 induced by cytochrome b 5
The human steroidogenic cytochrome P450 CYP17A1 catalyzes two types of reactions in
the biosynthetic pathway leading from pregnenolone to testosterone and several other …
the biosynthetic pathway leading from pregnenolone to testosterone and several other …
What your crystal structure will not tell you about enzyme function
Conspectus Enzyme function requires that enzyme structures be dynamic. Substrate
binding, product release, and transition state stabilization typically involve different enzyme …
binding, product release, and transition state stabilization typically involve different enzyme …
Carbon monoxide poisoning is prevented by the energy costs of conformational changes in gas-binding haemproteins
SV Antonyuk, N Rustage, CA Petersen, JL Arnst… - Proceedings of the …, 2011 - pnas.org
Carbon monoxide (CO) is a product of haem metabolism and organisms must evolve
strategies to prevent endogenous CO poisoning of haemoproteins. We show that energy …
strategies to prevent endogenous CO poisoning of haemoproteins. We show that energy …
A dynamic understanding of cytochrome P450 structure and function through solution NMR
TC Pochapsky - Current opinion in biotechnology, 2021 - Elsevier
Many economically important biosyntheses incorporate regiospecific and stereospecific
oxidations at unactivated carbons. Such oxidations are commonly catalyzed by cytochrome …
oxidations at unactivated carbons. Such oxidations are commonly catalyzed by cytochrome …
Conformational heterogeneity and the affinity of substrate molecular recognition by cytochrome P450cam
The broad and variable substrate specificity of cytochrome P450 enzymes makes them a
model system for studying the determinants of protein molecular recognition. The archetypal …
model system for studying the determinants of protein molecular recognition. The archetypal …
Conformational heterogeneity suggests multiple substrate binding modes in CYP106A2
NR Wong, R Sundar, S Kazanis, J Biswas… - Journal of inorganic …, 2023 - Elsevier
Abstract CYP106A2 (cytochrome P450 meg) is a bacterial enzyme originally isolated from B.
megaterium, and has been shown to hydroxylate a wide variety of substrates, including …
megaterium, and has been shown to hydroxylate a wide variety of substrates, including …