{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T04:55:25Z","timestamp":1787028925477,"version":"build-2736575974"},"reference-count":54,"publisher":"MDPI AG","issue":"7","license":[{"start":{"date-parts":[[2022,7,12]],"date-time":"2022-07-12T00:00:00Z","timestamp":1657584000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Spanish Government MCIN\/AEI\/ 10.13039\/501100011033","award":["PID2020-120222GB-I00"],"award-info":[{"award-number":["PID2020-120222GB-I00"]}]},{"name":"Spanish Government MCIN\/AEI\/ 10.13039\/501100011033","award":["ANR-18-C811-0009-02"],"award-info":[{"award-number":["ANR-18-C811-0009-02"]}]},{"name":"Spanish Government MCIN\/AEI\/ 10.13039\/501100011033","award":["MGSD2021-10"],"award-info":[{"award-number":["MGSD2021-10"]}]},{"name":"French Agence Nationale de la Recherche","award":["PID2020-120222GB-I00"],"award-info":[{"award-number":["PID2020-120222GB-I00"]}]},{"name":"French Agence Nationale de la Recherche","award":["ANR-18-C811-0009-02"],"award-info":[{"award-number":["ANR-18-C811-0009-02"]}]},{"name":"French Agence Nationale de la Recherche","award":["MGSD2021-10"],"award-info":[{"award-number":["MGSD2021-10"]}]},{"name":"Margarita Salas Award","award":["PID2020-120222GB-I00"],"award-info":[{"award-number":["PID2020-120222GB-I00"]}]},{"name":"Margarita Salas Award","award":["ANR-18-C811-0009-02"],"award-info":[{"award-number":["ANR-18-C811-0009-02"]}]},{"name":"Margarita Salas Award","award":["MGSD2021-10"],"award-info":[{"award-number":["MGSD2021-10"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Membranes"],"abstract":"<jats:p>ATP2, a putative type 4 P-type ATPase, is a phosphatidylinositol-4-phosphate (PI4P)-regulated phospholipid transporter with an interesting potential as an antimalarial drug target due to its conservation across Plasmodium species and its essential role in the life cycle of Plasmodium falciparum. Despite its importance, the exact mechanism of its action and regulation is still not fully understood. In this study we used coarse-grained molecular dynamics (CG-MD) to elucidate the lipid\u2013protein interactions between a heterogeneous lipid membrane containing phosphatidylinositol and Plasmodium chabaudi ATP2 (PcATP2), an ortholog of P. falciparum ATP2. Our study reveals structural information of the lipid fingerprint of ATP2, and provides structural information on the potential phosphatidylinositol allosteric binding site. Moreover, we identified a set of evolutionary conserved residues that may play a key role in the binding and stabilization of lipids in the binding pocket.<\/jats:p>","DOI":"10.3390\/membranes12070702","type":"journal-article","created":{"date-parts":[[2022,7,12]],"date-time":"2022-07-12T03:50:36Z","timestamp":1657597836000},"page":"702","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["In Silico Assessment of the Lipid Fingerprint Signature of ATP2, the Essential P4-ATPase of Malaria Parasites"],"prefix":"10.3390","volume":"12","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5496-9827","authenticated-orcid":false,"given":"Mario","family":"L\u00f3pez-Mart\u00edn","sequence":"first","affiliation":[{"name":"Biophysics Unit, Department of Biochemistry and Molecular Biology, School of Medicine, Universitat Aut\u00f2noma de Barcelona, 08193 Bellaterra, Spain"},{"name":"Institut de Neuroci\u00e8ncies, Universitat Aut\u00f2noma de Barcelona, 08193 Bellaterra, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pedro","family":"Renault","sequence":"additional","affiliation":[{"name":"Institut de Neuroci\u00e8ncies, Universitat Aut\u00f2noma de Barcelona, 08193 Bellaterra, Spain"},{"name":"Laboratory of Molecular Neuropharmacology and Bioinformatics, Unitat de Bioestad\u00edstica, Universitat Aut\u00f2noma de Barcelona, 08193 Bellaterra, Spain"},{"name":"Unitat de Neuroci\u00e8ncia Traslacional, Parc Taul\u00ed Hospital Universitari, Institut d\u2019Investigaci\u00f3 i Innovaci\u00f3 Parc Taul\u00ed (I3PT), Institut de Neuroci\u00e8ncies, Universitat Aut\u00f2noma de Barcelona, 08193 Bellaterra, Spain"},{"name":"Instituto de Salud Carlos III, Centro de Investigaci\u00f3n Biom\u00e9dica en Red de Salud Mental, CIBERSAM, 08193 Bellaterra, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7082-4695","authenticated-orcid":false,"given":"Jesus","family":"Giraldo","sequence":"additional","affiliation":[{"name":"Institut de Neuroci\u00e8ncies, Universitat Aut\u00f2noma de Barcelona, 08193 Bellaterra, Spain"},{"name":"Laboratory of Molecular Neuropharmacology and Bioinformatics, Unitat de Bioestad\u00edstica, Universitat Aut\u00f2noma de Barcelona, 08193 Bellaterra, Spain"},{"name":"Unitat de Neuroci\u00e8ncia Traslacional, Parc Taul\u00ed Hospital Universitari, Institut d\u2019Investigaci\u00f3 i Innovaci\u00f3 Parc Taul\u00ed (I3PT), Institut de Neuroci\u00e8ncies, Universitat Aut\u00f2noma de Barcelona, 08193 Bellaterra, Spain"},{"name":"Instituto de Salud Carlos III, Centro de Investigaci\u00f3n Biom\u00e9dica en Red de Salud Mental, CIBERSAM, 08193 Bellaterra, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jos\u00e9 Luis","family":"V\u00e1zquez-Ibar","sequence":"additional","affiliation":[{"name":"Institute for Integrative Biology of the Cell (I2BC), Universit\u00e9 Paris-Saclay, CEA, CNRS, 91198 Gif-sur-Yvette, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3457-0875","authenticated-orcid":false,"given":"Alex","family":"Per\u00e1lvarez-Mar\u00edn","sequence":"additional","affiliation":[{"name":"Biophysics Unit, Department of Biochemistry and Molecular Biology, School of Medicine, Universitat Aut\u00f2noma de Barcelona, 08193 Bellaterra, Spain"},{"name":"Institut de Neuroci\u00e8ncies, Universitat Aut\u00f2noma de Barcelona, 08193 Bellaterra, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,7,12]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1532","DOI":"10.1016\/j.cell.2017.10.020","article-title":"Lysophosphatidylcholine Regulates Sexual Stage Differentiation in the Human Malaria Parasite Plasmodium falciparum","volume":"171","author":"Brancucci","year":"2017","journal-title":"Cell"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"107","DOI":"10.1038\/s41420-019-0187-1","article-title":"Phosphatidic acid homeostasis regulated by a type-2 phosphatidic acid phosphatase represents a novel druggable target in malaria intervention","volume":"5","author":"Sah","year":"2019","journal-title":"Cell Death Discov."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"305","DOI":"10.1111\/brv.12565","article-title":"The transportome of the malaria parasite","volume":"95","author":"Martin","year":"2020","journal-title":"Biol. 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