Insights into regioselective metabolism of mefenamic acid by cytochrome P450 BM3 mutants through crystallography, docking, molecular dynamics, and free energy calculations

Application of engineered cytochrome P450 mutants as biocatalysts for the synthesis of benzylic and aromatic metabolites of fenamic acid NSAIDs

(2014) Harini Venkataraman et al.   BIOORGANIC & MEDICINAL CHEMISTRY

P450 BM3 crystal structures reveal the role of the charged surface residue Lys/Arg184 in inversion of enantioselective styrene epoxidation

(2013) Aamir Shehzad et al.   CHEMICAL COMMUNICATIONS

Key Mutations Alter the Cytochrome P450 BM3 Conformational Landscape and Remove Inherent Substrate Bias

(2013) Christopher F. Butler et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Quantum Mechanics/Molecular Mechanics Modeling of Regioselectivity of Drug Metabolism in Cytochrome P450 2C9

(2013) Richard Lonsdale et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Regio- and Stereoselective Hydroxylation of Optically Active α-Ionone Enantiomers by Engineered Cytochrome P450 BM3 Mutants

(2012) Harini Venkataraman et al.   ADVANCED SYNTHESIS & CATALYSIS

The Role of Protein Plasticity in Computational Rationalization Studies on Regioselectivity in Testosterone Hydroxylation by Cytochrome P450 BM3 Mutants

(2012) Stephanie B.A. de Beer et al.   CURRENT DRUG METABOLISM

Free Energy Calculations Give Insight into the Stereoselective Hydroxylation of α-Ionones by Engineered Cytochrome P450 BM3 Mutants

(2012) Stephanie B.A. de Beer et al.   Journal of Chemical Information and Modeling

Data processing and analysis with theautoPROCtoolbox

(2011) Clemens Vonrhein et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Engineered Bacterial Mimics of Human Drug Metabolizing Enzyme CYP2C9

(2011) Andrea Rentmeister et al.   ChemCatChem

P450BM3(CYP102A1): connecting the dots

(2011) Christopher J. C. Whitehouse et al.   CHEMICAL SOCIETY REVIEWS

Efficient Screening of Cytochrome P450 BM3 Mutants for Their Metabolic Activity and Diversity toward a Wide Set of Drug-Like Molecules in Chemical Space

(2011) J. Reinen et al.   DRUG METABOLISM AND DISPOSITION

Role of Residue 87 in the Activity and Regioselectivity of Clozapine Metabolism by Drug-Metabolizing CYP102A1 M11H: Application for Structural Characterization of Clozapine GSH Conjugates

(2011) V. Rea et al.   DRUG METABOLISM AND DISPOSITION

Role of residue 87 in substrate selectivity and regioselectivity of drug-metabolizing cytochrome P450 CYP102A1 M11

(2011) Eduardo Vottero et al.   JOURNAL OF BIOLOGICAL INORGANIC 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

Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450

(2011) J. Olah et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Features and development ofCoot

(2010) P. Emsley et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Engineering cytochrome P450 biocatalysts for biotechnology, medicine and bioremediation

(2010) Santosh Kumar   Expert Opinion on Drug Metabolism & Toxicology

Introduction: Human Metabolites in Safety Testing (MIST) Issue

(2009) F. Peter Guengerich   CHEMICAL RESEARCH IN TOXICOLOGY

Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS

(2009) Oliver Korb et al.   Journal of Chemical Information and Modeling

Novel haem co-ordination variants of flavocytochrome P450 BM3

(2008) Hazel M. Girvan et al.   BIOCHEMICAL JOURNAL

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

QM/MM Modeling of Benzene Hydroxylation in Human Cytochrome P450 2C9†

(2008) Christine M. Bathelt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Prediction of Activation Energies for Aromatic Oxidation by Cytochrome P450†

(2008) Patrik Rydberg et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Application of drug metabolising mutants of cytochrome P450 BM3 (CYP102A1) as biocatalysts for the generation of reactive metabolites

(2007) Micaela C. Damsten et al.   CHEMICO-BIOLOGICAL INTERACTIONS

Structural rationalization of novel drug metabolizing mutants of cytochrome P450 BM3

(2007) Eva Stjernschantz et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS