Understanding the Mechanistic Requirements for Efficient and Stereoselective Alkene Epoxidation by a Cytochrome P450 Enzyme

Biophysical Techniques for Distinguishing Ligand Binding Modes in Cytochrome P450 Monooxygenases

(2020) Matthew N. Podgorski et al.   BIOCHEMISTRY

Structural insights into the role of the acid-alcohol pair of residues required for dioxygen activation in cytochrome P450 enzymes

(2020) Tom Coleman et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Both Reactivity and Accessibility Are Important in Cytochrome P450 Metabolism: A Combined DFT and MD Study of Fenamic Acids in BM3 Mutants

(2019) Rasmus Leth et al.   Journal of Chemical Information and Modeling

Rearrangement-Free Hydroxylation of Methylcubanes by a Cytochrome P450: The Case for Dynamical Coupling of C–H Abstraction and Rebound

(2019) Md. Raihan Sarkar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Investigation of the requirements for efficient and selective cytochrome P450 monooxygenase catalysis across different reactions

(2019) Matthew N. Podgorski et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

CW EPR parameters reveal cytochrome P450 ligand binding modes

(2018) Molly M. Lockart et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

Cytochrome P450 CYP199A4 from Rhodopseudomonas palustris Catalyzes Heteroatom Dealkylations, Sulfoxidation, and Amide and Cyclic Hemiacetal Formation

(2018) Tom Coleman et al.   ACS Catalysis

The importance of the benzoic acid carboxylate moiety for substrate recognition by CYP199A4 from Rhodopseudomonas palustris HaA2

(2016) Tom Coleman et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

To rebound or dissociate? This is the mechanistic question in C–H hydroxylation by heme and nonheme metal–oxo complexes

(2016) Kyung-Bin Cho et al.   CHEMICAL SOCIETY REVIEWS

Beyond ferryl-mediated hydroxylation: 40 years of the rebound mechanism and C–H activation

(2016) Xiongyi Huang et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

The efficient and selective catalytic oxidation of para-substituted cinnamic acid derivatives by the cytochrome P450 monooxygenase, CYP199A4

(2016) Rebecca R. Chao et al.   RSC Advances

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

Quantum Mechanical/Molecular Mechanical Calculated Reactivity Networks Reveal How Cytochrome P450cam and Its T252A Mutant Select Their Oxidation Pathways

(2015) Binju Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Significantly shorter Fe–S bond in cytochrome P450-I is consistent with greater reactivity relative to chloroperoxidase

(2015) Courtney M. Krest et al.   Nature Chemistry

CYP199A4 catalyses the efficient demethylation and demethenylation of para-substituted benzoic acid derivatives

(2015) Tom Coleman et al.   RSC Advances

FEM: feature-enhanced map

(2015) Pavel V. Afonine et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

MX1: a bending-magnet crystallography beamline serving both chemical and macromolecular crystallography communities at the Australian Synchrotron

(2015) Nathan Philip Cowieson et al.   JOURNAL OF SYNCHROTRON RADIATION

Heme Enzyme Structure and Function

(2014) Thomas L. Poulos   CHEMICAL REVIEWS

Cytochrome P450cin (CYP176A1) D241N: Investigating the role of the conserved acid in the active site of cytochrome P450s

(2013) Jeanette E. Stok et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

The FeIII(H2O2) Complex as a Highly Efficient Oxidant in Sulfoxidation Reactions: Revival of an Underrated Oxidant in Cytochrome P450

(2013) Binju Wang et al.   Journal of Chemical Theory and Computation

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

(2013) Daniel R. Roe et al.   Journal of Chemical Theory and Computation

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

(2013) Romelia Salomon-Ferrer et al.   Journal of Chemical Theory and Computation

Tailoring an alien ferredoxin to support native-like P450 monooxygenase activity

(2012) Stephen G. Bell et al.   CHEMICAL COMMUNICATIONS

Investigation of the Substrate Range of CYP199A4: Modification of the Partition between Hydroxylation and Desaturation Activities by Substrate and Protein Engineering

(2012) Stephen G. Bell et al.   CHEMISTRY-A EUROPEAN JOURNAL

The crystal structures of 4-methoxybenzoate bound CYP199A2 and CYP199A4: structural changes on substrate binding and the identification of an anion binding site

(2012) Stephen G. Bell et al.   DALTON TRANSACTIONS

H++ 3.0: automating pK prediction and the preparation of biomolecular structures for atomistic molecular modeling and simulations

(2012) R. Anandakrishnan et al.   NUCLEIC ACIDS RESEARCH

Cytochrome P450 Is Present in Both Ferrous and Ferric Forms in the Resting State within IntactEscherichia coliand Hepatocytes

(2011) Wayne A. Johnston et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Quantum mechanically derived AMBER-compatible heme parameters for various states of the cytochrome P450 catalytic cycle

(2011) Kiumars Shahrokh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

(2011) Raphael F. Ribeiro et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Can Ferric-Superoxide Act as a Potential Oxidant in P450cam? QM/MM Investigation of Hydroxylation, Epoxidation, and Sulfoxidation

(2011) Wenzhen Lai et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Interactions of cytochrome P450s with their ligands

(2010) Kip P. Conner et al.   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

Rearrangement reactions catalyzed by cytochrome P450s

(2010) Paul R. Ortiz de Montellano et al.   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

Cytochrome P450 Compound I: Capture, Characterization, and C-H Bond Activation Kinetics

(2010) J. Rittle et al.   SCIENCE

The critical iron–oxygen intermediate in human aromatase

(2009) Stephanie L. Gantt et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Hydrocarbon Hydroxylation by Cytochrome P450 Enzymes

(2009) Paul R. Ortiz de Montellano   CHEMICAL REVIEWS

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

Selective oxidative demethylation of veratric acid to vanillic acid by CYP199A4 from Rhodopseudomonas palustris HaA2

(2009) Stephen G. Bell et al.   Molecular BioSystems

Crystal Structure of CYP199A2, a Para-Substituted Benzoic Acid Oxidizing Cytochrome P450 from Rhodopseudomonas palustris

(2008) Stephen G. Bell et al.   JOURNAL OF MOLECULAR BIOLOGY

Computational characterization and modeling of buckyball tweezers: density functional study of concave–convex π⋯π interactions

(2008) Yan Zhao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Role of the Conserved Threonine in P450BM3 Oxygen Activation: Substrate-Determined Hydroxylation Activity of the Thr268Ala Mutant

(2007) Max J. Cryle et al.   CHEMBIOCHEM