(Q51639702)

8 April 2018

title

Exploring coumarin egress channels in human cytochrome P450 2A6 by random acceleration and steered molecular dynamics simulations. (English)

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8 April 2018

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Weihua Li

1

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8 April 2018

Jie Shen

2

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8 April 2018

Guixia Liu

3

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8 April 2018

Yun Tang

4

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8 April 2018

Tyuji Hoshino

5

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8 April 2018

language of work or name

English

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publication date

1 January 2011

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8 April 2018

published in

Proteins

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8 April 2018

volume

79

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8 April 2018

page(s)

271-281

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8 April 2018

issue

1

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8 April 2018

Clinical importance of the cytochromes P450

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Comparison of the dynamics of substrate access channels in three cytochrome P450s reveals different opening mechanisms and a novel functional role for a buried arginine

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Functional role of residues in the helix B' region of cytochrome P450 2B1.

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Mutagenesis and molecular dynamics suggest structural and functional roles for residues in the N-terminal portion of the cytochrome P450 2B1 I helix

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Theoretical characterization of substrate access/exit channels in the human cytochrome P450 3A4 enzyme: involvement of phenylalanine residues in the gating mechanism

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Possible pathway(s) of metyrapone egress from the active site of cytochrome P450 3A4: a molecular dynamics simulation.

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Possible pathway(s) of testosterone egress from the active site of cytochrome P450 2B1: a steered molecular dynamics simulation.

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How do substrates enter and products exit the buried active site of cytochrome P450cam? 2. Steered molecular dynamics and adiabatic mapping of substrate pathways.

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How do substrates enter and products exit the buried active site of cytochrome P450cam? 1. Random expulsion molecular dynamics investigation of ligand access channels and mechanisms.

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Crystal structure of cytochrome P450 14 -sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with azole inhibitors

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Synthetic inhibitors of cytochrome P-450 2A6: inhibitory activity, difference spectra, mechanism of inhibition, and protein cocrystallization.

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Nicotine metabolism defect reduces smoking.

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Generation of new protein kinase inhibitors utilizing cytochrome p450 mutant enzymes for indigoid synthesis

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Structures of human microsomal cytochrome P450 2A6 complexed with coumarin and methoxsalen

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21 January 2018

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Comparison of simple potential functions for simulating liquid water

21 January 2018

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Reduced Catalytic Activity of P450 2A6 Mutants with Coumarin: A Computational Investigation

21 January 2018

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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

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Chromophore channeling in the G-protein coupled receptor rhodopsin

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Ligand entry and exit pathways in the beta2-adrenergic receptor

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Ligand unbinding pathways from the vitamin D receptor studied by molecular dynamics simulations

21 January 2018

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Ligand escape pathways and (un)binding free energy calculations for the hexameric insulin-phenol complex

21 January 2018

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Computational insights into the mechanism of ligand unbinding and selectivity of estrogen receptors.

21 January 2018

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21 January 2018

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Free energy calculation from steered molecular dynamics simulations using Jarzynski’s equality

21 January 2018

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Calculating potentials of mean force from steered molecular dynamics simulations

21 January 2018

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Energetics of glycerol conduction through aquaglyceroporin GlpF.

21 January 2018

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Efficient use of nonequilibrium measurement to estimate free energy differences for molecular systems.

21 January 2018

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Absolute FKBP binding affinities obtained via nonequilibrium unbinding simulations

21 January 2018

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Mammalian microsomal cytochrome P450 monooxygenase: structural adaptations for membrane binding and functional diversity

21 January 2018

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An open conformation of mammalian cytochrome P450 2B4 at 1.6-Å resolution

21 January 2018

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Ligand-release pathways in the pheromone-binding protein of Bombyx mori

21 January 2018

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Protein-protein interaction investigated by steered molecular dynamics: the TCR-pMHC complex

21 January 2018

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The structure of human cytochrome P450 2C9 complexed with flurbiprofen at 2.0-A resolution

21 January 2018

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Structure of mammalian cytochrome P450 2C5 complexed with diclofenac at 2.1 A resolution: evidence for an induced fit model of substrate binding

21 January 2018

1 reference

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Structure of mammalian cytochrome P450 2B4 complexed with 4-(4-chlorophenyl)imidazole at 1.9-A resolution: insight into the range of P450 conformations and the coordination of redox partner binding

21 January 2018

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Structure of human microsomal cytochrome P450 2C8. Evidence for a peripheral fatty acid binding site

21 January 2018

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Crystal structure of human cytochrome P450 2C9 with bound warfarin

21 January 2018

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21 January 2018

Identifiers

DOI

10.1002/PROT.22880

1 reference

8 April 2018

PubMed ID

21058395

1 reference

8 April 2018