{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,19]],"date-time":"2026-03-19T21:53:48Z","timestamp":1773957228023,"version":"3.50.1"},"reference-count":47,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2021,9,3]],"date-time":"2021-09-03T00:00:00Z","timestamp":1630627200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/100000002","name":"NIH","doi-asserted-by":"publisher","award":["AI081077"],"award-info":[{"award-number":["AI081077"]}],"id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Proteins"],"published-print":{"date-parts":[[2022,2]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Outbreaks of the Ebola virus (EBOV) continue to occur and while a vaccine and treatment are now available, there remains a dearth of options for those who become sick with EBOV disease. An understanding at the atomic and molecular level of the various steps in the EBOV replication cycle can provide molecular targets for disrupting the virus. An important step in the EBOV replication cycle is the transport of EBOV structural matrix VP40 protein molecules to the plasma membrane inner leaflet, which involves VP40 binding to the host cell's Sec24c protein. Though some VP40 residues involved in the binding are known, the molecular details of VP40\u2013Sec24c binding are not known. We use various molecular computational techniques to investigate the molecular details of how EBOV VP40 binds with the Sec24c complex of the ESCRT\u2010I pathway. We employed different docking programs to identify the VP40\u2010binding site on Sec24c and then performed molecular dynamics simulations to determine the atomic details and binding interactions of the complex. We also investigated how the inter\u2010protein interactions of the complex are affected upon mutations of VP40 amino acids in the Sec24c\u2010binding region. Our results provide a molecular basis for understanding previous coimmunoprecipitation experimental studies. In addition, we found that VP40 can bind to a site on Sec24c that can also bind Sec23 and suggests that VP40 may use the COPII transport mechanism in a manner that may not need the Sec23 protein in order for VP40 to be transported to the plasma membrane.<\/jats:p>","DOI":"10.1002\/prot.26221","type":"journal-article","created":{"date-parts":[[2021,8,25]],"date-time":"2021-08-25T07:59:12Z","timestamp":1629878352000},"page":"340-350","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Ebola virus protein\n                    <scp>VP40<\/scp>\n                    binding to Sec24c for transport to the plasma membrane"],"prefix":"10.1002","volume":"90","author":[{"given":"Nisha","family":"Bhattarai","sequence":"first","affiliation":[{"name":"Department of Physics Florida International University  Miami Florida USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Elumalai","family":"Pavadai","sequence":"additional","affiliation":[{"name":"Department of Physics Florida International University  Miami Florida USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rudramani","family":"Pokhrel","sequence":"additional","affiliation":[{"name":"Department of Physics Florida International University  Miami Florida USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Prabin","family":"Baral","sequence":"additional","affiliation":[{"name":"Department of Physics Florida International University  Miami Florida USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Md Lokman","family":"Hossen","sequence":"additional","affiliation":[{"name":"Department of Physics Florida International University  Miami Florida USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Robert V.","family":"Stahelin","sequence":"additional","affiliation":[{"name":"Department of Medicinal Chemistry &amp; Molecular Pharmacology and the Purdue Institute of Inflammation, Immunology and Infectious Disease Purdue University  West Lafayette Indiana USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Prem P.","family":"Chapagain","sequence":"additional","affiliation":[{"name":"Department of Physics Florida International University  Miami Florida USA"},{"name":"Biomolecular Sciences Institute, Florida International University  Miami Florida USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4258-529X","authenticated-orcid":false,"given":"Bernard S.","family":"Gerstman","sequence":"additional","affiliation":[{"name":"Department of Physics Florida International University  Miami Florida USA"},{"name":"Biomolecular Sciences Institute, Florida International University  Miami Florida USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2021,9,3]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"crossref","unstructured":"FeldmannH.Ebola\u2014a growing threat?2014;371(15):1375\u20101378.","DOI":"10.1056\/NEJMp1405314"},{"issue":"1","key":"e_1_2_10_3_1","first-page":"ix","article-title":"An introduction to Ebola: the virus and the disease","volume":"179","author":"Peters CJ","year":"1999","journal-title":"J Infect Dis"},{"issue":"1","key":"e_1_2_10_4_1","first-page":"81","article-title":"An overview of Ebola virus disease","volume":"2","author":"Kadanali A","year":"2015","journal-title":"North Clin Istanbul"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.coi.2021.03.008"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.1136\/bmj.g5539"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0140-6736(19)30036-4"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.73.3.2333-2342.1999"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.1002\/prot.23214"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.1006\/viro.2001.0860"},{"key":"e_1_2_10_11_1","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.75.11.5205-5214.2001"},{"key":"e_1_2_10_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2013.07.015"},{"key":"e_1_2_10_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbamem.2017.07.007"},{"key":"e_1_2_10_14_1","doi-asserted-by":"publisher","DOI":"10.1517\/14728222.2014.863877"},{"key":"e_1_2_10_15_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2533915100"},{"key":"e_1_2_10_16_1","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.76.10.4855-4865.2002"},{"key":"e_1_2_10_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.9b04674"},{"key":"e_1_2_10_18_1","doi-asserted-by":"publisher","DOI":"10.1002\/pro.2969"},{"key":"e_1_2_10_19_1","doi-asserted-by":"publisher","DOI":"10.1002\/pro.2541"},{"key":"e_1_2_10_20_1","doi-asserted-by":"publisher","DOI":"10.7554\/eLife.59225"},{"key":"e_1_2_10_21_1","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22738"},{"key":"e_1_2_10_22_1","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.00629-17"},{"key":"e_1_2_10_23_1","doi-asserted-by":"publisher","DOI":"10.1242\/jcs.190082"},{"key":"e_1_2_10_24_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2004.02.002"},{"key":"e_1_2_10_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0092-8674(03)00608-1"},{"key":"e_1_2_10_26_1","article-title":"The structure of the COPII transport\u2010vesicle coat assembled on membranes","volume":"2","author":"Zanetti G","year":"2013","journal-title":"Biochem Chem Biol Struct Biol Mol Biophys"},{"key":"e_1_2_10_27_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chom.2008.02.001"},{"key":"e_1_2_10_28_1","doi-asserted-by":"publisher","DOI":"10.1093\/infdis\/jir359"},{"key":"e_1_2_10_29_1","doi-asserted-by":"publisher","DOI":"10.1038\/emboj.2008.208"},{"key":"e_1_2_10_30_1","doi-asserted-by":"publisher","DOI":"10.1002\/0471250953.bi0506s15"},{"key":"e_1_2_10_31_1","doi-asserted-by":"publisher","DOI":"10.1038\/nprot.2016.169"},{"key":"e_1_2_10_32_1","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btu097"},{"key":"e_1_2_10_33_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gki481"},{"key":"e_1_2_10_34_1","doi-asserted-by":"crossref","unstructured":"DuhovnyD NussinovR WolfsonHJ.Efficient unbound docking of rigid molecules. 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