Academic Journal
Four Major Channels Detected in the Cytochrome P450 3A4: A Step toward Understanding Its Multispecificity
| العنوان: | Four Major Channels Detected in the Cytochrome P450 3A4: A Step toward Understanding Its Multispecificity |
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| المؤلفون: | Benkaidali, Lydia, André, François, Moroy, Gautier, Tangour, Bahoueddine, Maurel, François, Petitjean, Michel |
| المساهمون: | Laboratoire de biochimie théorique Paris (LBT (UPR_9080)), Institut de biologie physico-chimique (IBPC (FR_550)), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), Institut de Biologie Intégrative de la Cellule (I2BC), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Stress Oxydants et Détoxication (LSOD), Département Biochimie, Biophysique et Biologie Structurale (B3S), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Institut de Biologie Intégrative de la Cellule (I2BC), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Molécules Thérapeutiques in silico (MTI), Université Paris Diderot - Paris 7 (UPD7)-Institut National de la Santé et de la Recherche Médicale (INSERM), Interfaces, Traitements, Organisation et Dynamique des Systèmes (ITODYS (UMR_7086)), Université Paris Diderot - Paris 7 (UPD7)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS) |
| المصدر: | ISSN: 1661-6596. |
| بيانات النشر: | CCSD MDPI |
| سنة النشر: | 2019 |
| مصطلحات موضوعية: | membrane topology, substrate-binding, steered molecular-dynamics, products exit, possible pathway(s), multiple ligand, cytochromes P450, active site access channels, ligand access, cyp3a4, minimal cost paths, access channels, buried active-site, cavities boundaries, crystal-structure, [SDV]Life Sciences [q-bio] |
| الوصف: | International audience ; 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. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| Relation: | info:eu-repo/semantics/altIdentifier/pmid/30823507; PUBMED: 30823507 |
| DOI: | 10.3390/ijms20040987 |
| الاتاحة: | https://hal.science/hal-02169567 https://hal.science/hal-02169567v1/document https://hal.science/hal-02169567v1/file/PMP.IJMS_2019.pdf https://doi.org/10.3390/ijms20040987 |
| Rights: | http://creativecommons.org/licenses/by/ ; info:eu-repo/semantics/OpenAccess |
| رقم الانضمام: | edsbas.CBB2908C |
| قاعدة البيانات: | BASE |
| DOI: | 10.3390/ijms20040987 |
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