Four decades of cytochrome P450 2B research: from protein adducts to protein structures and beyond

AG Roberts, JC Stevens, GD Szklarz, EE Scott… - Drug Metabolism and …, 2023 - ASPET
… on bacterial P450 X-ray crystal structures to rabbit and human P450 … and postdoctoral fellow
in two different areas of research, I … /K262R) with amlodipine (violet sticks) bound that helped …

[HTML][HTML] Molecular determinant of substrate binding and specificity of cytochrome P450 2J2

L Xu, LY Chen - Scientific Reports, 2020 - nature.com
… Our results showed that the induced-fit binding of these … structure of rabbit CYP2B4, and the
preferred binding pose that … the human CYP2B6 in complex with two amlodipine molecules (…

… molecular dynamics simulations reveal the interplay between conformational variability and functional interactions in membrane-bound cytochrome 2B4

SB Han, J Teuffel, G Mukherjee, RC Wade - bioRxiv, 2024 - biorxiv.org
… ) Conformational adaptation of human cytochrome P450 2B6 and rabbit cytochrome
P450 2B4 revealed upon binding multiple amlodipine molecules. Biochemistry 51(37):7225-38. …

Key regulators in the architecture of substrate access/egress channels in mammalian cytochromes P450 governing flexibility in substrate oxyfunctionalization

P Hlavica - Journal of Inorganic Biochemistry, 2023 - Elsevier
… The human CYP2B6 was detected to accommodate two amlodipine (AD) molecules as
markers, the … were made upon kinetic analysis of NP oxyfunctionalization by the rabbit isozyme. …

Using Crystal Structures of Drug‐Metabolizing Enzymes in Mechanism‐Based Modeling for Drug Design

H Sun, D Scott - Structural Biology in Drug Discovery: Methods …, 2020 - Wiley Online Library
… structure, that of rabbit microsomal CYP2C5, was not … , we have many co‐crystal structures
available for each P450calcium channel blockers amlodipine and nifedipine. We found that …

Tryptophan-75 Is a Low-Energy Channel-Gating Residue that Facilitates Substrate Egress/Access in Cytochrome P450 2D6

KD McCarty, SA Ratliff, KA Furge, LL Furge - Drug Metabolism and …, 2021 - ASPET
… various conformations over time and to function in both binding to … In both sets of simulations,
molecular visualization revealedmultiple conformations and hydrophobic interactions with …

Active Site Aromatic Residues Play a Dual Role in the Substrate Interaction and Protein Structure in Functional Dimers of CYP121A1 of Mycobacterium tuberculosis

CS Campomizzi, A Kumar, PP Uttamrao… - ACS Infectious …, 2023 - ACS Publications
… CYP121 undergoes a global conformational change in response to … also showed significant
disruption in substrate binding. … that mutations in two unique cYY-binding residues within the …

Complex cytochrome P450 kinetics due to multisubstrate binding and sequential metabolism. part 2. modeling of experimental data

EM Paragas, Z Wang, K Korzekwa, S Nagar - Drug Metabolism and …, 2021 - ASPET
… In part 1, we showed that numerical method analysis of the … of P450 kinetics, including
multiple-substrate binding and … to identify which substrate molecule is metabolized to which …

[HTML][HTML] 19F-NMR reveals substrate specificity of CYP121A1 in Mycobacterium tuberculosis

CS Campomizzi, GE Ghanatios, DF Estrada - Journal of Biological …, 2021 - ASBMB
Cytochromes P450 are versatile enzymes that function in … to promote a substrate-bound
conformation that was preexisting in … In the ligand-free sample, we detected two primary narrow …

Multilevel superposition for deciphering the conformational variability of protein ensembles

T Amisaki - Briefings in Bioinformatics, 2024 - academic.oup.com
… multilevel model for estimating two covariance matrices that … the illustrative examples of
cytochrome P450 family 2 enzymes … the other two-level method used in this study, showed results …