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

Emily E Scott; Hong Liu; You Qun He; Weihua Li; James R Halpert

doi:10.1016/j.abb.2003.12.035

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

Archives of Biochemistry and Biophysics ◽

10.1016/j.abb.2003.12.035 ◽

2004 ◽

Vol 423 (2) ◽

pp. 266-276 ◽

Cited By ~ 23

Author(s):

Emily E Scott ◽

Hong Liu ◽

You Qun He ◽

Weihua Li ◽

James R Halpert

Keyword(s):

Molecular Dynamics ◽

Cytochrome P450 ◽

Terminal Portion ◽

Functional Roles

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Cytochrome P450 3A4 Inhibition by Ketoconazole: Tackling the Problem of Ligand Cooperativity Using Molecular Dynamics Simulations and Free-Energy Calculations

Journal of Chemical Information and Modeling ◽

10.1021/ci300118x ◽

2012 ◽

Vol 52 (6) ◽

pp. 1573-1582 ◽

Cited By ~ 59

Author(s):

Urban Bren ◽

Chris Oostenbrink

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Cytochrome P450 ◽

Molecular Dynamics Simulations ◽

Free Energy Calculations ◽

Cytochrome P450 3A4 ◽

Energy Calculations ◽

Dynamics Simulations

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Analysis of the Structural and Functional Roles of Coupling Helices in the ATP-Binding Cassette Transporter MsbA through Enzyme Assays and Molecular Dynamics Simulations

Biochemistry ◽

10.1021/bi500255j ◽

2014 ◽

Vol 53 (26) ◽

pp. 4261-4272 ◽

Cited By ~ 15

Author(s):

Tadaomi Furuta ◽

Tomohiro Yamaguchi ◽

Hiroaki Kato ◽

Minoru Sakurai

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Enzyme Assays ◽

Atp Binding ◽

Functional Roles ◽

Atp Binding Cassette Transporter ◽

Dynamics Simulations ◽

Atp Binding Cassette

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Interactions of 2-phenyl-benzotriazole xenobiotic compounds with human Cytochrome P450-CYP1A1 by means of docking, molecular dynamics simulations and MM-GBSA calculations

Computational Biology and Chemistry ◽

10.1016/j.compbiolchem.2018.04.004 ◽

2018 ◽

Vol 74 ◽

pp. 253-262 ◽

Cited By ~ 3

Author(s):

Karel Mena-Ulecia ◽

Desmond MacLeod-Carey

Keyword(s):

Molecular Dynamics ◽

Cytochrome P450 ◽

Molecular Dynamics Simulations ◽

Human Cytochrome ◽

Xenobiotic Compounds ◽

Dynamics Simulations

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Insight into the Interaction Mechanism of Nicotine, NNK, and NNN with Cytochrome P450 2A13 Based on Molecular Dynamics Simulation

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.9b00741 ◽

2019 ◽

Vol 60 (2) ◽

pp. 766-776 ◽

Cited By ~ 18

Author(s):

Jorddy Neves Cruz ◽

Mozaniel Santana de Oliveira ◽

Sebastião Gomes Silva ◽

Antonio Pedro da Silva Souza Filho ◽

Daniel Santiago Pereira ◽

...

Keyword(s):

Molecular Dynamics ◽

Cytochrome P450 ◽

Molecular Dynamics Simulation ◽

Interaction Mechanism ◽

Dynamics Simulation ◽

Insight Into

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Exploring coumarin egress channels in human cytochrome p450 2a6 by random acceleration and steered molecular dynamics simulations

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.22880 ◽

2010 ◽

Vol 79 (1) ◽

pp. 271-281 ◽

Cited By ~ 62

Author(s):

Weihua Li ◽

Jie Shen ◽

Guixia Liu ◽

Yun Tang ◽

Tyuji Hoshino

Keyword(s):

Molecular Dynamics ◽

Cytochrome P450 ◽

Molecular Dynamics Simulations ◽

Steered Molecular Dynamics ◽

Human Cytochrome ◽

Cytochrome P450 2A6 ◽

Random Acceleration ◽

Dynamics Simulations

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Concurrent Cooperativity and Substrate Inhibition in the Epoxidation of Carbamazepine by Cytochrome P450 3A4 Active Site Mutants Inspired by Molecular Dynamics Simulations

Biochemistry ◽

10.1021/bi5011656 ◽

2015 ◽

Vol 54 (3) ◽

pp. 711-721 ◽

Cited By ~ 23

Author(s):

Christian S. Müller ◽

Tim Knehans ◽

Dmitri R. Davydov ◽

Patricia L. Bounds ◽

Ursula von Mandach ◽

...

Keyword(s):

Molecular Dynamics ◽

Cytochrome P450 ◽

Molecular Dynamics Simulations ◽

Active Site ◽

Substrate Inhibition ◽

Cytochrome P450 3A4 ◽

Dynamics Simulations ◽

Active Site Mutants

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Binding free energies for nicotine analogs inhibiting cytochrome P450 2A6 by a combined use of molecular dynamics simulations and QM/MM-PBSA calculations

Bioorganic & Medicinal Chemistry ◽

10.1016/j.bmc.2014.02.037 ◽

2014 ◽

Vol 22 (7) ◽

pp. 2149-2156 ◽

Cited By ~ 12

Author(s):

Haiting Lu ◽

Xiaoqin Huang ◽

Mohamed Diwan M. AbdulHameed ◽

Chang-Guo Zhan

Keyword(s):

Molecular Dynamics ◽

Cytochrome P450 ◽

Molecular Dynamics Simulations ◽

Free Energies ◽

Combined Use ◽

Cytochrome P450 2A6 ◽

Dynamics Simulations ◽

Nicotine Analogs ◽

Binding Free Energies

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Molecular Dynamics Simulations of Phenylimidazole Inhibitor Complexes of Cytochrome P450 cam

Modelling of Biomolecular Structures and Mechanisms - The Jerusalem Symposia on Quantum Chemistry and Biochemistry ◽

10.1007/978-94-011-0497-5_16 ◽

1995 ◽

pp. 189-202 ◽

Cited By ~ 2

Author(s):

Dan L. Harris ◽

Yan-Tyng Chang ◽

Gilda H. Loew

Keyword(s):

Molecular Dynamics ◽

Cytochrome P450 ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

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Functional roles of magnesium binding to extracellular signal-regulated kinase 2 explored by molecular dynamics simulations and principal component analysis

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2016.1277783 ◽

2017 ◽

Vol 36 (2) ◽

pp. 351-361 ◽

Cited By ~ 14

Author(s):

Jianzhong Chen

Keyword(s):

Molecular Dynamics ◽

Principal Component Analysis ◽

Molecular Dynamics Simulations ◽

Principal Component ◽

Component Analysis ◽

Functional Roles ◽

Extracellular Signal Regulated Kinase ◽

Magnesium Binding ◽

Extracellular Signal ◽

Dynamics Simulations

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Correction to Concurrent Cooperativity and Substrate Inhibition in the Epoxidation of Carbamazepine by Cytochrome P450 3A4 Active Site Mutants Inspired by Molecular Dynamics Simulations

Biochemistry ◽

10.1021/acs.biochem.6b00904 ◽

2016 ◽

Vol 55 (39) ◽

pp. 5647-5647 ◽

Cited By ~ 1

Author(s):

Christian S. Müller ◽

Tim Knehans ◽

Dmitri R. Davydov ◽

Patricia L. Bounds ◽

Ursula von Mandach ◽

...

Keyword(s):

Molecular Dynamics ◽

Cytochrome P450 ◽

Molecular Dynamics Simulations ◽

Active Site ◽

Substrate Inhibition ◽

Cytochrome P450 3A4 ◽

Dynamics Simulations ◽

Active Site Mutants

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