ArticleThe Journal of biological chemistry2018
Structures of human cytochrome P450 1A1 with bergamottin and erlotinib reveal active-site modifications for binding of diverse ligands.
Article in The Journal of biological chemistry, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed, 49 citations in OpenAlex.
- Developing an Isoflavone-derived Fluorescent Probe for Monitoring Cytochrome P450 1A1 and Imaging in Living Colorectal Cancer Cells.Journal of fluorescence · 2026Article
- Unraveling the treatment effects of huanglian jiedu decoction on drug-induced liver injury based on network pharmacology, molecular docking and experimental validation.BMC complementary medicine and therapies · 2024Article
- Hydration and Structural Adaptations of the Human CYP1A1, CYP1A2, and CYP1B1 Active Sites by Molecular Dynamics Simulations.International journal of molecular sciences · 2023Article
- Melatonin Activation by Cytochrome P450 Isozymes: How Does CYP1A2 Compare to CYP1A1?International journal of molecular sciences · 2023Article
- Functions of the aryl hydrocarbon receptor (AHR) beyond the canonical AHR/ARNT signaling pathway.Biochemical pharmacology · 2023Review
- Mechanism of Melatonin Metabolism by CYP1A1: What Determines the Bifurcation Pathways of Hydroxylation versus Deformylation?The journal of physical chemistry. B · 2022Article
- Computer-Aided Drug Design (CADD) to De-Orphanize Marine Molecules: Finding Potential Therapeutic Agents for Neurodegenerative and Cardiovascular Diseases.Marine drugs · 2022Article
- Computational Investigation of Ligand Binding of Flavonoids in Cytochrome P450 Receptors.Current pharmaceutical design · 2022Article
- Cytochrome P450 Binding and Bioactivation of Tumor-Targeted Duocarmycin Agents.Drug metabolism and disposition: the biological fate of chemicals · 2022Article
- Globally Approved EGFR Inhibitors: Insights into Their Syntheses, Target Kinases, Biological Activities, Receptor Interactions, and Metabolism.Molecules (Basel, Switzerland) · 2021Review
- Structure-based virtual screening of CYP1A1 inhibitors: towards rapid tier-one assessment of potential developmental toxicants.Archives of toxicology · 2021Article
- Screening of Botanical Drugs against Lassa Virus Entry.Journal of virology · 2021Article
- Article
- Comparative Analysis of NADPH-Cytochrome P450 Reductases From Legumes for Heterologous Production of Triterpenoids in TransgenicFrontiers in plant science · 2021Article
- Advances in the study of drug metabolism - symposium report of the 12th Meeting of the International Society for the Study of Xenobiotics (ISSX).Drug metabolism reviews · 2020Review
- The Grapefruit Effect: Interaction between Cytochrome P450 and Coumarin Food Components, Bergamottin, Fraxidin and Osthole. X-ray Crystal Structure and DFT Studies.Molecules (Basel, Switzerland) · 2020Article
- Structure of an ancestral mammalian family 1B1 cytochrome P450 with increased thermostability.The Journal of biological chemistry · 2020Article
- Human Cytochrome P450 1A1 Adapts Active Site for Atypical Nonplanar Substrate.Drug metabolism and disposition: the biological fate of chemicals · 2020Article
- The Role of the FMN-Domain of Human Cytochrome P450 Oxidoreductase in Its Promiscuous Interactions With Structurally Diverse Redox Partners.Frontiers in pharmacology · 2020Article
- Structural Insights into the Interaction of Cytochrome P450 3A4 with Suicide Substrates: Mibefradil, Azamulin and 6',7'-Dihydroxybergamottin.International journal of molecular sciences · 2019Article
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Authors and funding
2 authors at 1 institution in 3 countries.
Funding
Abstract
Human cytochrome P450 1A1 (CYP1A1) is an extrahepatic enzyme involved in the monooxygenation of structurally diverse compounds ranging from natural products to drugs and protoxins. Because CYP1A1 has a role in human carcinogenesis, inhibiting its activity may potentially aid in cancer chemoprevention, whereas utilizing CYP1A1's oxidative activity could help selectively activate anticancer prodrugs. Such potential therapeutic purposes require detailed knowledge of CYP1A1's interactions with potential ligands. Known CYP1A1 ligands also vary substantially in size, and it has not been apparent from a single existing CYP1A1 structure how larger, structurally diverse ligands are accommodated within the enclosed active site. Here, two new X-ray structures with the natural product furanocoumarin bergamottin (at 2.85 Å resolution) and the lung cancer drug erlotinib (3.0 Å) revealed binding orientations consistent with the formation of innocuous metabolites and of toxic metabolites, respectively. They also disclosed local changes in the roof of the active site that enlarge the active site and ultimately form a channel to the protein exterior. Although further structural modifications would be required to accommodate the largest CYP1A1 ligands, knowing which components of the active site are malleable provides powerful information for those attempting to use computational approaches to predict compound binding and substrate metabolism by this clinically relevant monooxygenase.
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