ArticleInternational journal of molecular sciences2019
Four Major Channels Detected in the Cytochrome P450 3A4: A Step toward Understanding Its Multispecificity.
Article in International journal of molecular sciences, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Natural Polymorphic Variants in the CYP450 Superfamily: A Review of Potential Structural Mechanisms and Functional Consequences.International journal of molecular sciences · 2025Review
- From closed to open: three dynamic states of membrane-bound cytochrome P450 3A4.Journal of computer-aided molecular design · 2025Article
- Extended Sampling of Macromolecular Conformations from Uniformly Distributed Points on Multidimensional Normal Mode Hyperspheres.Journal of chemical theory and computation · 2024Article
- Predicting phase-I metabolism of piceatannol: an in silico study.In silico pharmacology · 2024Article
- Unraveling the Abnormal Molecular Mechanism of Suicide Inhibition of Cytochrome P450 3A4.Journal of chemical information and modeling · 2022Article
- Discovery and Visualization of Uncharacterized Drug-Protein Adducts Using Mass Spectrometry.Analytical chemistry · 2022Article
- Structural Dynamics of Cytochrome P450 3A4 in the Presence of Substrates and Cytochrome P450 Reductase.Biochemistry · 2021Article
- Screening of Human CYP1A2 and CYP3A4 Inhibitors from Seaweed In Silico and In Vitro.Marine drugs · 2020Article
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Authors and funding
6 authors.
Funding
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Abstract
We computed the network of channels of the 3A4 isoform of the cytochrome P450 (CYP) on the basis of 16 crystal structures extracted from the Protein Data Bank (PDB). The calculations were performed with version 2 of the CCCPP software that we developed for this research project. We identified the minimal cost paths (MCPs) output by CCCPP as probable ways to access to the buried active site. The algorithm of calculation of the MCPs is presented in this paper, with its original method of visualization of the channels. We found that these MCPs constitute four major channels in CYP3A4. Among the many channels proposed by Cojocaru et al. in 2007, we found that only four of them open in 3A4. We provide a refined description of these channels together with associated quantitative data.
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