ArticleInternational journal of molecular sciences2020
Molecular Basis for Polyketide Ketoreductase-Substrate Interactions.
Article in International journal of molecular sciences, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
What it found
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Who cites it
11 citing papers in PubMed.
- Integrative miRNA-mRNA Network and Molecular Dynamics-Based Identification of Therapeutic Candidates for Paroxysmal Nocturnal Hemoglobinuria.Pharmaceuticals (Basel, Switzerland) · 2026Article
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- Elucidating the Anti-Diabetic Mechanisms of Mushroom Chaga (International journal of molecular sciences · 2025Article
- Study on the Mechanism of Formononetin Against Hepatocellular Carcinoma: Regulating Metabolic Pathways of Ferroptosis and Cell Cycle.International journal of molecular sciences · 2025Article
- Molecular Decoration and Unconventional Double Bond Migration in Irumamycin Biosynthesis.Antibiotics (Basel, Switzerland) · 2024Article
- Target deconvolution with matrix-augmented pooling strategy reveals cell-specific drug-protein interactions.Cell chemical biology · 2023Article
- Conformer Generation for Structure-Based Drug Design: How Many and How Good?Journal of chemical information and modeling · 2023Article
- Assessment of neutralization susceptibility of Omicron subvariants XBB.1.5 and BQ.1.1 against broad-spectrum neutralizing antibodies through epitopes mapping.Frontiers in molecular biosciences · 2023Article
- Article
- Development of a Pantetheine Force Field Library for Molecular Modeling.Journal of chemical information and modeling · 2021Article
- Recent Developments in Free Energy Calculations for Drug Discovery.Frontiers in molecular biosciences · 2021Review
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
Polyketides are a large class of structurally and functionally diverse natural products with important bioactivities. Many polyketides are synthesized by reducing type II polyketide synthases (PKSs), containing transiently interacting standalone enzymes. During synthesis, ketoreductase (KR) catalyzes regiospecific carbonyl to hydroxyl reduction, determining the product outcome, yet little is known about what drives specific KR-substrate interactions. In this study, computational approaches were used to explore KR-substrate interactions based on previously solved apo and mimic cocrystal structures. We found five key factors guiding KR-substrate binding. First, two major substrate binding motifs were identified. Second, substrate length is the key determinant of substrate binding position. Third, two key residues in chain length specificity were confirmed. Fourth, phosphorylation of substrates is critical for binding. Finally, packing/hydrophobic effects primarily determine the binding stability. The molecular bases revealed here will help further engineering of type II PKSs and directed biosynthesis of new polyketides.
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Registered trials
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