Combining substrate dynamics, binding statistics, and energy barriers to rationalize regioselective hydroxylation of octane and lauric acid by CYP102A1 and mutants (Q36388203)

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English	Combining substrate dynamics, binding statistics, and energy barriers to rationalize regioselective hydroxylation of octane and lauric acid by CYP102A1 and mutants	scientific article

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26 December 2019

Combining substrate dynamics, binding statistics, and energy barriers to rationalize regioselective hydroxylation of octane and lauric acid by CYP102A1 and mutants (English)

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26 December 2019

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26 December 2019

Nico P Vermeulen

5

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26 December 2019

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Eugene B Starikov

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26 December 2019

Vlada B Urlacher

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26 December 2019

Jan N M Commandeur

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26 December 2019

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1 March 2007

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26 December 2019

Protein Science

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26 December 2019

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26 December 2019

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26 December 2019

420-431

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26 December 2019

Cytochrome p450 in silico: an integrative modeling approach.

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30 September 2017

Mechanism of oxidation reactions catalyzed by cytochrome p450 enzymes.

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30 September 2017

Computer-assisted design of selective imidazole inhibitors for cytochrome p450 enzymes

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30 September 2017

Structural aspects of ligand binding to and electron transfer in bacterial and fungal P450s

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30 September 2017

Recent development and application of virtual screening in drug discovery: an overview

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30 September 2017

Rate-limiting steps in cytochrome P450 catalysis

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30 September 2017

Cytochrome P450 enzymes in the generation of commercial products

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30 September 2017

P450 BM3: the very model of a modern flavocytochrome

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30 September 2017

Progress in computational methods for the prediction of ADMET properties.

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30 September 2017

Pivotal role of water in the mechanism of P450BM-3

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30 September 2017

Rational evolution of a medium chain-specific cytochrome P-450 BM-3 variant.

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30 September 2017

Comparative protein structure modeling of genes and genomes

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30 September 2017

Structure of a cytochrome P450-redox partner electron-transfer complex

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30 September 2017

Engineering the substrate specificity of Bacillus megaterium cytochrome P-450 BM3: hydroxylation of alkyl trimethylammonium compounds

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30 September 2017

Development and validation of a genetic algorithm for flexible docking

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30 September 2017

On the sensitivity of MD trajectories to changes in water-protein interaction parameters: the potato carboxypeptidase inhibitor in water as a test case for the GROMOS force field

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30 September 2017

Cytochromes P450: their active-site structure and mechanism of oxidation

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2203314

30 September 2017

Crystal structure of hemoprotein domain of P450BM-3, a prototype for microsomal P450's

1 reference

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30 September 2017

Generalized cytochrome P450-mediated oxidation and oxygenation reactions in aromatic substrates with activated N-H, O-H, C-H, or S-H substituents

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2203314

30 September 2017

Essential dynamics of proteins

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30 September 2017

Characteristics of a cytochrome P-450-dependent fatty acid ω-2 hydroxylase from Bacillus megaterium

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30 September 2017

The influence of substrate on the spectral properties of oxyferrous wild-type and T252A cytochrome P450-CAM.

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28 June 2018

Altering the regioselectivity of cytochrome P450 CYP102A3 of Bacillus subtilis by using a new versatile assay system

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21 September 2018

Binding mode prediction of cytochrome p450 and thymidine kinase protein-ligand complexes by consideration of water and rescoring in automated docking.

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21 September 2018

Substrate modulation of the properties and reactivity of the oxy-ferrous and hydroperoxo-ferric intermediates of cytochrome P450cam as shown by cryoreduction-EPR/ENDOR spectroscopy

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2203314

21 September 2018

Methane-to-methanol oxidation by the hydrated iron(IV) oxo species in aqueous solution: a combined DFT and car-parrinello molecular dynamics study

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21 September 2018

Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanism

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2203314

21 September 2018

Substrate specificity of native and mutated cytochrome P450 (CYP102A3) from Bacillus subtilis

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2203314

21 September 2018

Regio- and enantioselective alkane hydroxylation with engineered cytochromes P450 BM-3.

1 reference

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21 September 2018

Construction and Assessment of Models of CYP2E1: Predictions of Metabolism from Docking, Molecular Dynamics, and Density Functional Theoretical Calculations

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21 September 2018

Laboratory evolution of a soluble, self-sufficient, highly active alkane hydroxylase

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21 September 2018

Convergence of sampling in protein simulations.

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21 September 2018

Investigation of the proton-assisted pathway to formation of the catalytically active, ferryl species of P450s by molecular dynamics studies of P450eryF.

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21 September 2018

A P450 BM-3 mutant hydroxylates alkanes, cycloalkanes, arenes and heteroarenes

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21 September 2018

Structural determinants of active site binding affinity and metabolism by cytochrome P450 BM-3.

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21 September 2018

Protein engineering of Bacillus megaterium CYP102. The oxidation of polycyclic aromatic hydrocarbons

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21 September 2018

Fluctuation and Cross-correlation Analysis of Protein Motions Observed in Nanosecond Molecular Dynamics Simulations

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5 December 2018

A Single Mutation in Cytochrome P450 BM3 Changes Substrate Orientation in a Catalytic Intermediate and the Regiospecificity of Hydroxylation†

1 reference

https://pubmed.ncbi.nlm.nih.gov/17322527

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The catalytic mechanism of cytochrome P450 BM3 involves a 6 Å movement of the bound substrate on reduction

1 reference

https://pubmed.ncbi.nlm.nih.gov/17322527

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Rational re-design of the substrate binding site of flavocytochrome P450 BM3

1 reference

https://pubmed.ncbi.nlm.nih.gov/17322527

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Regioselective hydroxylation of debrisoquine by cytochrome P4502D6: implications for active site modelling

1 reference

https://pubmed.ncbi.nlm.nih.gov/17322527

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Controlled regioselectivity of fatty acid oxidation by whole cells producing cytochrome P450BM-3 monooxygenase under varied dissolved oxygen concentrations

1 reference

https://pubmed.ncbi.nlm.nih.gov/17322527

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

An active site substitution, F87V, converts cytochrome P450 BM-3 into a regio- and stereoselective (14S,15R)-arachidonic acid epoxygenase

1 reference

https://pubmed.ncbi.nlm.nih.gov/17322527

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Computational models for cytochrome P450: a predictive electronic model for aromatic oxidation and hydrogen atom abstraction

1 reference

https://pubmed.ncbi.nlm.nih.gov/17322527

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1110/PS.062224407

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26 December 2019

PMC publication ID

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26 December 2019

PubMed publication ID

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26 December 2019

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