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Ligand Discovery for the Alanine-Serine-Cysteine Transporter (ASCT2, SLC1A5) from Homology Modeling and Virtual Screening

Claire Colas, Christoph Grewer, Armanda Gameiro, Thomas Albers, Kurnvir Singh, Nicholas J. Otte, Helen Shere, Bonomi Massimiliano, Jeff Holst, Avner Schlessinger
2015 Biophysical Journal  
The Alanine-Serine-Cysteine transporter ASCT2 (SLC1A5) is a membrane protein that transports neutral amino acids into cells in exchange for outward movement of intracellular amino acids.  ...  Here, we use an innovative computational approach that includes homology modeling and ligand docking to model the structure of this transporter in two distinct conformations, and virtually screen large  ...  Acknowledgments Thanks to Peter Man-Un Ung, Eugene Fluder, and Hyung Min Cho (Icahn School of Medicine at Mount Sinai) for technical assistance and maintenance of the computational resources.  ... 
doi:10.1016/j.bpj.2014.11.329 fatcat:ncsofyfg7jcpvi75byankkh7nm

Ligand Discovery for the Alanine-Serine-Cysteine Transporter (ASCT2, SLC1A5) from Homology Modeling and Virtual Screening

Claire Colas, Christof Grewer, Nicholas James Otte, Armanda Gameiro, Thomas Albers, Kurnvir Singh, Helen Shere, Massimiliano Bonomi, Jeff Holst, Avner Schlessinger, Nir Ben-Tal
2015 PLoS Computational Biology  
The Alanine-Serine-Cysteine transporter ASCT2 (SLC1A5) is a membrane protein that transports neutral amino acids into cells in exchange for outward movement of intracellular amino acids.  ...  Here, we use an innovative computational approach that includes homology modeling and ligand docking to model the structure of this transporter in two distinct conformations, and virtually screen large  ...  Acknowledgments Thanks to Peter Man-Un Ung, Eugene Fluder, and Hyung Min Cho (Icahn School of Medicine at Mount Sinai) for technical assistance and maintenance of the computational resources.  ... 
doi:10.1371/journal.pcbi.1004477 pmid:26444490 pmcid:PMC4596572 fatcat:35zc3heyuzhqjpiksbra7wztjq

The Human SLC1A5 (ASCT2) Amino Acid Transporter: From Function to Structure and Role in Cell Biology

Mariafrancesca Scalise, Lorena Pochini, Lara Console, Maria A. Losso, Cesare Indiveri
2018 Frontiers in Cell and Developmental Biology  
ASCT2 is an acronym standing for Alanine, Serine, Cysteine Transporter 2 even if the preferred substrate is the conditionally essential amino acid glutamine, with cysteine being a modulator and not a substrate  ...  SLC1A5, known as ASCT2, is a neutral amino acid transporter belonging to the SLC1 family and localized in the plasma membrane of several body districts.  ...  ASCT2 is an acronym standing for Alanine, Serine, Cysteine Transporter 2.  ... 
doi:10.3389/fcell.2018.00096 pmid:30234109 pmcid:PMC6131531 fatcat:faf2rgryt5gobopmh5wjmv55ce

Cryo-EM structures of the human glutamine transporter SLC1A5 (ASCT2) in the outward-facing conformation

Xiaodi Yu, Olga Plotnikova, Paul D Bonin, Timothy A Subashi, Thomas J McLellan, Darren Dumlao, Ye Che, Yin Yao Dong, Elisabeth P Carpenter, Graham M West, Xiayang Qiu, Jeffrey S Culp (+1 others)
2019 eLife  
Alanine-serine-cysteine transporter 2 (ASCT2, SLC1A5) is the primary transporter of glutamine in cancer cells and regulates the mTORC1 signaling pathway.  ...  The SLC1A5 function involves finely tuned orchestration of two domain movements that include the substrate-binding transport domain and the scaffold domain.  ...  Acknowledgements We thank James Smith, Chia-Chin Lee, Elizabeth Dushin and Kelsey Oleynek for assisting with cloning, expression and protein purification of SLC1A5.  ... 
doi:10.7554/elife.48120 pmid:31580259 pmcid:PMC6800002 fatcat:lg3vxbd3bzaqdgg5yrbgmg6kr4

Probing the Dependence of pH on Sugar Binding and Protein Structure in a Polysaccharide Lyase

Sook Wong, Jeffery B. Klauda
2015 Biophysical Journal  
However, at the acidic and basic condtions, the homology-based model of the binding pocket opens.  ...  Docking of HA to a homology-based structure of Smlt1473 (based on the crystal structure of alginate lyase A1-III) was used to provide initial starting conformations for our molecular dynamics (MD) simulations  ...  This work was supported by NIH Grant GM100910 270-Pos Board B50 Ligand Discovery for the Alanine-Serine-Cysteine Transporter (ASCT2, SLC1A5) from Homology Modeling and Virtual Screening Claire Colas  ... 
doi:10.1016/j.bpj.2014.11.327 fatcat:6dqibta3izg27gdozilbhcku3e

Thermodynamic Properties of ELP-Labelled Doxorubicin, a Drug Delivery System

Valeria Zai-Rose
2015 Biophysical Journal  
However, at the acidic and basic condtions, the homology-based model of the binding pocket opens.  ...  Docking of HA to a homology-based structure of Smlt1473 (based on the crystal structure of alginate lyase A1-III) was used to provide initial starting conformations for our molecular dynamics (MD) simulations  ...  This work was supported by NIH Grant GM100910 270-Pos Board B50 Ligand Discovery for the Alanine-Serine-Cysteine Transporter (ASCT2, SLC1A5) from Homology Modeling and Virtual Screening Claire Colas  ... 
doi:10.1016/j.bpj.2014.11.330 fatcat:v7xh7ho7qjbf3dh75bnt56jfai

Probing the Role of Conformational Entropy in Protein-Inhibitor Binding

Kyle Harpole, Senthil Kumar Ganesan, Wolfgang Peti, A. Joshua Wand
2015 Biophysical Journal  
However, at the acidic and basic condtions, the homology-based model of the binding pocket opens.  ...  Docking of HA to a homology-based structure of Smlt1473 (based on the crystal structure of alginate lyase A1-III) was used to provide initial starting conformations for our molecular dynamics (MD) simulations  ...  This work was supported by NIH Grant GM100910 270-Pos Board B50 Ligand Discovery for the Alanine-Serine-Cysteine Transporter (ASCT2, SLC1A5) from Homology Modeling and Virtual Screening Claire Colas  ... 
doi:10.1016/j.bpj.2014.11.328 fatcat:ta2fbnlsmva5nbfvttidm7acvi

Homology Modeling Informs Ligand Discovery for the Glutamine Transporter ASCT2

Rachel-Ann A. Garibsingh, Nicholas J. Otte, Elias Ndaru, Claire Colas, Christof Grewer, Jeff Holst, Avner Schlessinger
2018 Frontiers in Chemistry  
The Alanine-Serine-Cysteine transporter (SLC1A5, ASCT2), is a neutral amino acid exchanger involved in the intracellular homeostasis of amino acids in peripheral tissues.  ...  Using ligand enrichment calculations, the ASCT2 models are then compared to crystal structures of various homologs for their utility in discovering ASCT2 inhibitors.  ...  We also describe the discovery of a unique ASCT2 inhibitor from virtual screening and predict its mode of interaction with ASCT2.  ... 
doi:10.3389/fchem.2018.00279 pmid:30137742 pmcid:PMC6066518 fatcat:qpeuofzmkvdv5pujodtsvqhxyu

Understanding the Function of a Pro-Angiogenic Polypeptide hFGF-1 with a Cancer Inhibitor Imatinib

Tulsi Modi, Oluwadamilola Filani, Jason Payne, Raja Murthy
2015 Biophysical Journal  
However, at the acidic and basic condtions, the homology-based model of the binding pocket opens.  ...  Docking of HA to a homology-based structure of Smlt1473 (based on the crystal structure of alginate lyase A1-III) was used to provide initial starting conformations for our molecular dynamics (MD) simulations  ...  Discovery for the Alanine-Serine-Cysteine Transporter (ASCT2, SLC1A5) from Homology Modeling and Virtual Screening Claire Colas 1 , Christoph Grewer 2 , Armanda Gameiro 2 , Thomas Albers 2 , Kurnvir Singh  ... 
doi:10.1016/j.bpj.2014.11.331 fatcat:3h4ab7qj4rbefck4bpnvcw7jc4

Discovery of Potent Inhibitors for the Large Neutral Amino Acid Transporter 1 (LAT1) by Structure-Based Methods

Natesh Singh, Mariafrancesca Scalise, Michele Galluccio, Marcus Wieder, Thomas Seidel, Thierry Langer, Cesare Indiveri, Gerhard Ecker
2018 International Journal of Molecular Sciences  
First, a homology model of LAT1 that is based on the atomic structures of the prokaryotic homologs was constructed.  ...  The large neutral amino acid transporter 1 (LAT1) is a promising anticancer target that is required for the cellular uptake of essential amino acids that serve as building blocks for cancer growth and  ...  We are grateful to Theresa Schwarz and Ernst Urban for the 1 H-NMR measurements. Natesh Singh wants to thank Niraj Singh and the Austrian Science Fund for financial support.  ... 
doi:10.3390/ijms20010027 pmid:30577601 pmcid:PMC6337383 fatcat:oijp5jgypbfgtn5sg5lale3eji

Identification of novel inhibitors of the amino acid transporter B0AT1 (SLC6A19), a potential target to induce protein restriction and to treat type 2 diabetes

Qi Cheng, Nishank Shah, Angelika Bröer, Stephen Fairweather, Yang Jiang, Dieter Schmoll, Ben Corry, Stefan Bröer
2017 British Journal of Pharmacology  
First and foremost, I would like to give my sincere thanks to my supervisor, Prof. Stefan Bröer, for his great support on my PhD research over the past four years.  ...  Kevin Saliba, for their helpful suggestions on my research proposals and plans.  ...  As another example, alanine/serine/cysteine transporter 2 (ASCT2, SLC1A5) mediates glutamine uptake as a harmonizer in many cancer cells.  ... 
doi:10.1111/bph.13711 pmid:28176326 pmcid:PMC5323516 fatcat:oj64qt5vhbdkxgoirsv5tpakge

Sorting Out Sorting Nexins Functions in the Nervous System in Health and Disease

Neide Vieira, Teresa Rito, Margarida Correia-Neves, Nuno Sousa
2021 Molecular Neurobiology  
Endocytosis is essential for the cell to adapt to its surrounding environment, and a tight regulation of the endocytic mechanisms is required to maintain cell function and survival.  ...  Interestingly, restoration of SNXs levels has been shown to trigger synaptic plasticity recovery in a DS mouse model.  ...  We are also thankful to Nadine Santos for the aid in the editorial process. Figures 2 and 4 were created using biological schematic representations from BioRender.com.  ... 
doi:10.1007/s12035-021-02388-9 pmid:33931804 pmcid:PMC8280035 fatcat:cvxffw4dufax3p7tbv2robbi44

Physiology of Astroglia

Alexei Verkhratsky, Maiken Nedergaard
2018 Physiological Reviews  
Pia Crine Christensen for critically reading the manuscript.  ...  Helmut Kettenmann (Berlin) and Dr. Alexandr Chvatal (Prague) for providing us with materials on glial history and to Dr. Nadia Alling for helpful discussions.  ...  D-Serine transporters Transmembrane transport of D-serine in astrocytes is mainly mediated by a neutral amino acid transporter subtype ASCT2 (SLC1A5), which is an alanine-, serine-, cysteine-preferring  ... 
doi:10.1152/physrev.00042.2016 pmid:29351512 fatcat:yxumfuzbpja6thxbyvljfxzlqa

Amino Acids in Human Nutrition and Health EDITED BY Amino Acids in Human Nutrition and Health FSC ewreratare MIX Paper ham reeponalble sources Amino Acids in Human Nutrition and Health Edited by CABI is a trading name of CAB International CABI CABI Library of Congress Cataloging-in-Publication Data

J D'mello, J D'meiio, Nosworthy Way
unpublished
The ASCT1 (SLC1A4, alias: SATT) and ASCT2 (SLC1A5, alias: ATB°) transport systems are Nat-dependent and have high affinity for alanine, serine, and cysteine.  ...  Owing to the finding that uptake of D-serine was inhibited by not only alanine, serine, and cysteine, but also by asparagine and glutamine, substrates specific for ASCT2, ASCT2 emerged as the mediator  ...  As a consequence of the action of these and other enzymes, glutamate, aspartate, arginine, glutamine, glycine, serine, tyrosine and cysteine need not be supplied in the diet.  ... 
fatcat:s65ub2fjovgqzgf5x55alxpnhm

Data-driven molecular modeling studies with a special focus on hepatocellular uptake transporters

Alzbeta Tuerkova
2020 unpublished
In Study 3, we focused more on the methodological aspects of the thesis and developed an automated modeling pipeline for performing another emerging cheminformatic technique - ligand-based drug repurposing  ...  The usefulness of the workflow was demonstrated for two [...]  ...  Acknowledgments This work received funding from the Austrian Science Fund (FWF) (Grant P 29712, "Elucidating hepatic OATP-ligand interactions and selectivity").  ... 
doi:10.25365/thesis.66049 fatcat:qgh6dp55gbcapnehrvc3hwajj4
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