ArticleScientific reports2015
Equilibrated atomic models of outward-facing P-glycoprotein and effect of ATP binding on structural dynamics.
Article in Scientific reports, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed, 43 citations in OpenAlex.
- Genomic Deletion of P-Glycoprotein from Gliomas Via the Focused Ultrasound-Delivery of a Duplex CRISPR Cas9 Ribonucleoprotein System.Cell biomaterials · 2026Article
- Nucleotide asymmetry and flexible linker dynamics modulate drug efflux cycle of P-glycoprotein, A computational study.Computational and structural biotechnology journal · 2025Article
- The Alternating Access Mechanism in Mammalian Multidrug Resistance Transporters and Their Bacterial Homologs.Membranes · 2023Article
- Long Range Communication between the Drug-Binding Sites and Nucleotide Binding Domains of the Efflux Transporter ABCB1.Biochemistry · 2022Article
- Study of Allosteric Transitions of Human P-Glycoprotein by Using the Two-State Anisotropic Network Model.Frontiers in medicine · 2022Article
- Drug Resistance in Osteosarcoma: Emerging Biomarkers, Therapeutic Targets and Treatment Strategies.Cancers · 2021Review
- The transport pathway in the ABCG2 protein and its regulation revealed by molecular dynamics simulations.Cellular and molecular life sciences : CMLS · 2021Article
- Identification and characterisation of putative drug binding sites in human ATP-binding cassette B5 (ABCB5) transporter.Computational and structural biotechnology journal · 2021Article
- The role of the degenerate nucleotide binding site in type I ABC exporters.FEBS letters · 2020Review
- The critical size of gold nanoparticles for overcoming P-gp mediated multidrug resistance.Nanoscale · 2020Article
- Optimizing Targeted Inhibitors of P-Glycoprotein Using Computational and Structure-Guided Approaches.Journal of medicinal chemistry · 2019Article
- Endoplasmic reticulum-targeting doxorubicin: a new tool effective against doxorubicin-resistant osteosarcoma.Cellular and molecular life sciences : CMLS · 2019Article
- Different structures of berberine and five other protoberberine alkaloids that affect P-glycoprotein-mediated efflux capacity.Acta pharmacologica Sinica · 2019Article
- Allosteric Role of Substrate Occupancy Toward the Alignment of P-glycoprotein Nucleotide Binding Domains.Scientific reports · 2018Article
- Conformational dynamics of P-glycoprotein in lipid nanodiscs and detergent micelles reveal complex motions on a wide time scale.The Journal of biological chemistry · 2018Article
- Comparison of mechanistic transport cycle models of ABC exporters.Biochimica et biophysica acta. Biomembranes · 2018Review
- Dissecting the Forces that Dominate Dimerization of the Nucleotide Binding Domains of ABCB1.Biophysical journal · 2018Article
- The reliability of molecular dynamics simulations of the multidrug transporter P-glycoprotein in a membrane environment.PloS one · 2018Article
- Evidence for the critical role of transmembrane helices 1 and 7 in substrate transport by human P-glycoprotein (ABCB1).PloS one · 2018Article
- Substrate-induced conformational changes in the nucleotide-binding domains of lipid bilayer-associated P-glycoprotein during ATP hydrolysis.The Journal of biological chemistry · 2017Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
P-glycoprotein (Pgp) is an ATP-binding cassette (ABC) transporter that alternates between inward- and outward-facing conformations to capture and force substrates out of cells like a peristaltic pump. The high degree of similarity in outward-facing structures across evolution of ABC transporters allowed construction of a high-confidence outward-facing Pgp atomic model based on crystal structures of outward-facing Sav1866 and inward-facing Pgp. The model adhered to previous experimentally determined secondary- and tertiary- configurations during all-atom molecular dynamics simulations in the presence or absence of MgATP. Three long lasting (>100 ns) meta-stable states were apparent in the presence of MgATP revealing new insights into alternating access. The two ATP-binding pockets are highly asymmetric resulting in differential control of overall structural dynamics and allosteric regulation of the drug-binding pocket. Equilibrated Pgp has a considerably different electrostatic profile compared to Sav1866 that implicates significant kinetic and thermodynamic differences in transport mechanisms.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.