{"data":{"id":"10.6084/m9.figshare.3181165.v1","type":"dois","attributes":{"doi":"10.6084/m9.figshare.3181165.v1","prefix":"10.6084","suffix":"m9.figshare.3181165.v1","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Montaño, Sarita","nameType":"Personal","givenName":"Sarita","familyName":"Montaño","affiliation":[],"nameIdentifiers":[]},{"name":"Orozco, Esther","nameType":"Personal","givenName":"Esther","familyName":"Orozco","affiliation":[],"nameIdentifiers":[]},{"name":"Correa-Basurto, José","nameType":"Personal","givenName":"José","familyName":"Correa-Basurto","affiliation":[],"nameIdentifiers":[]},{"name":"Bello, Martiniano","nameType":"Personal","givenName":"Martiniano","familyName":"Bello","affiliation":[],"nameIdentifiers":[]},{"name":"Chávez-Munguía, Bibiana","nameType":"Personal","givenName":"Bibiana","familyName":"Chávez-Munguía","affiliation":[],"nameIdentifiers":[]},{"name":"Betanzos, Abigail","nameType":"Personal","givenName":"Abigail","familyName":"Betanzos","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"Heterodimerization of the \u003ci\u003eEntamoeba histolytica\u003c/i\u003e EhCPADH virulence complex through molecular dynamics and protein–protein docking"}],"publisher":"Taylor \u0026 Francis","container":{},"publicationYear":2016,"subjects":[{"subject":"Biophysics"},{"subject":"Biochemistry"},{"subject":"29999 Physical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Physical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Physical sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Molecular Biology"},{"subject":"Pharmacology"},{"subject":"39999 Chemical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Chemical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Chemical sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"69999 Biological Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Biological sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Biological sciences","subjectScheme":"Fields of Science and Technology (FOS)"}],"contributors":[],"dates":[{"date":"2016-04-18","dateType":"Created"},{"date":"2017-02-21","dateType":"Updated"},{"date":"2016","dateType":"Issued"}],"language":null,"types":{"ris":"DATA","bibtex":"misc","citeproc":"dataset","schemaOrg":"Dataset","resourceType":"Dataset","resourceTypeGeneral":"Dataset"},"relatedIdentifiers":[{"relationType":"IsSupplementTo","relatedIdentifier":"10.1080/07391102.2016.1151831","relatedIdentifierType":"DOI"},{"relationType":"IsIdenticalTo","relatedIdentifier":"10.6084/m9.figshare.3181165","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":["114225967 Bytes"],"formats":[],"version":null,"rightsList":[{"rights":"Creative Commons Attribution 4.0 International","rightsUri":"https://creativecommons.org/licenses/by/4.0/legalcode","schemeUri":"https://spdx.org/licenses/","rightsIdentifier":"cc-by-4.0","rightsIdentifierScheme":"SPDX"}],"descriptions":[{"description":"EhCPADH is a protein complex involved in the virulence of \u003ci\u003eEntamoeba histolytica\u003c/i\u003e, the protozoan responsible for human amebiasis. It is formed by the EhCP112 cysteine protease and the EhADH adhesin. To explore the molecular basis of the complex formation, three-dimensional models were built for both proteins and molecular dynamics simulations (MDS) and docking calculations were performed. Results predicted that the pEhCP112 proenzyme and the mEhCP112 mature enzyme were globular and peripheral membrane proteins. Interestingly, in pEhCP112, the propeptide appeared hiding the catalytic site (C167, H329, N348); while in mEhCP112, this site was exposed and its residues were found structurally closer than in pEhCP112. EhADH emerged as an extended peripheral membrane protein with high fluctuation in Bro1 and V shape domains. 500 ns-long MDS and protein–protein docking predictions evidenced different heterodimeric complexes with the lowest free energy. pEhCP112 interacted with EhADH by the propeptide and C-terminal regions and mEhCP112 by the C-terminal through hydrogen bonds. In contrast, EhADH bound to mEhCP112 by 442–479 residues, adjacent to the target cell-adherence region (480–600 residues), and by the Bro1 domain (9–349 residues). Calculations of the effective binding free energy and per residue free energy decomposition showed that EhADH binds to mEhCP112 with a higher binding energy than to pEhCP112, mainly through van der Waals interactions and the nonpolar part of solvation energy. The EhADH and EhCP112 structural relationship was validated in trophozoites by immunofluorescence, TEM, and immunoprecipitation assays. Experimental findings fair agreed with \u003ci\u003ein silico\u003c/i\u003e results.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"PD94bWwgdmVyc2lvbj0iMS4wIiBlbmNvZGluZz0iVVRGLTgiPz4KPHJlc291cmNlIHhtbG5zPSJodHRwOi8vZGF0YWNpdGUub3JnL3NjaGVtYS9rZXJuZWwtNCIgeG1sbnM6eHNpPSJodHRwOi8vd3d3LnczLm9yZy8yMDAxL1hNTFNjaGVtYS1pbnN0YW5jZSIgeHNpOnNjaGVtYUxvY2F0aW9uPSJodHRwOi8vZGF0YWNpdGUub3JnL3NjaGVtYS9rZXJuZWwtNCBodHRwOi8vc2NoZW1hLmRhdGFjaXRlLm9yZy9tZXRhL2tlcm5lbC00LjEvbWV0YWRhdGEueHNkIj4KICA8aWRlbnRpZmllciBpZGVudGlmaWVyVHlwZT0iRE9JIj4xMC42MDg0L005LkZJR1NIQVJFLjMxODExNjUuVjE8L2lkZW50aWZpZXI+CiAgPGNyZWF0b3JzPgogICAgPGNyZWF0b3I+CiAgICAgIDxjcmVhdG9yTmFtZT5TYXJpdGEgTW9udGHDsW88L2NyZWF0b3JOYW1lPgogICAgPC9jcmVhdG9yPgogICAgPGNyZWF0b3I+CiAgICAgIDxjcmVhdG9yTmFtZT5Fc3RoZXIgT3JvemNvPC9jcmVhdG9yTmFtZT4KICAgIDwvY3JlYXRvcj4KICAgIDxjcmVhdG9yPgogICAgICA8Y3JlYXRvck5hbWU+Sm9zw6kgQ29ycmVhLUJhc3VydG88L2NyZWF0b3JOYW1lPgogICAgPC9jcmVhdG9yPgogICAgPGNyZWF0b3I+CiAgICAgIDxjcmVhdG9yTmFtZT5NYXJ0aW5pYW5vIEJlbGxvPC9jcmVhdG9yTmFtZT4KICAgIDwvY3JlYXRvcj4KICAgIDxjcmVhdG9yPgogICAgICA8Y3JlYXRvck5hbWU+QmliaWFuYSBDaMOhdmV6LU11bmd1w61hPC9jcmVhdG9yTmFtZT4KICAgIDwvY3JlYXRvcj4KICAgIDxjcmVhdG9yPgogICAgICA8Y3JlYXRvck5hbWU+QWJpZ2FpbCBCZXRhbnpvczwvY3JlYXRvck5hbWU+CiAgICA8L2NyZWF0b3I+CiAgPC9jcmVhdG9ycz4KICA8dGl0bGVzPgogICAgPHRpdGxlPkhldGVyb2RpbWVyaXphdGlvbiBvZiB0aGUgJmx0O2kmZ3Q7RW50YW1vZWJhIGhpc3RvbHl0aWNhJmx0Oy9pJmd0OyBFaENQQURIIHZpcnVsZW5jZSBjb21wbGV4IHRocm91Z2ggbW9sZWN1bGFyIGR5bmFtaWNzIGFuZCBwcm90ZWlu4oCTcHJvdGVpbiBkb2NraW5nPC90aXRsZT4KICA8L3RpdGxlcz4KICA8ZGVzY3JpcHRpb25zPgogICAgPGRlc2NyaXB0aW9uIGRlc2NyaXB0aW9uVHlwZT0iQWJzdHJhY3QiPiZsdDtwJmd0O0VoQ1BBREggaXMgYSBwcm90ZWluIGNvbXBsZXggaW52b2x2ZWQgaW4gdGhlIHZpcnVsZW5jZSBvZiAmbHQ7aSZndDtFbnRhbW9lYmEgaGlzdG9seXRpY2EmbHQ7L2kmZ3Q7LCB0aGUgcHJvdG96b2FuIHJlc3BvbnNpYmxlIGZvciBodW1hbiBhbWViaWFzaXMuIEl0IGlzIGZvcm1lZCBieSB0aGUgRWhDUDExMiBjeXN0ZWluZSBwcm90ZWFzZSBhbmQgdGhlIEVoQURIIGFkaGVzaW4uIFRvIGV4cGxvcmUgdGhlIG1vbGVjdWxhciBiYXNpcyBvZiB0aGUgY29tcGxleCBmb3JtYXRpb24sIHRocmVlLWRpbWVuc2lvbmFsIG1vZGVscyB3ZXJlIGJ1aWx0IGZvciBib3RoIHByb3RlaW5zIGFuZCBtb2xlY3VsYXIgZHluYW1pY3Mgc2ltdWxhdGlvbnMgKE1EUykgYW5kIGRvY2tpbmcgY2FsY3VsYXRpb25zIHdlcmUgcGVyZm9ybWVkLiBSZXN1bHRzIHByZWRpY3RlZCB0aGF0IHRoZSBwRWhDUDExMiBwcm9lbnp5bWUgYW5kIHRoZSBtRWhDUDExMiBtYXR1cmUgZW56eW1lIHdlcmUgZ2xvYnVsYXIgYW5kIHBlcmlwaGVyYWwgbWVtYnJhbmUgcHJvdGVpbnMuIEludGVyZXN0aW5nbHksIGluIHBFaENQMTEyLCB0aGUgcHJvcGVwdGlkZSBhcHBlYXJlZCBoaWRpbmcgdGhlIGNhdGFseXRpYyBzaXRlIChDMTY3LCBIMzI5LCBOMzQ4KTsgd2hpbGUgaW4gbUVoQ1AxMTIsIHRoaXMgc2l0ZSB3YXMgZXhwb3NlZCBhbmQgaXRzIHJlc2lkdWVzIHdlcmUgZm91bmQgc3RydWN0dXJhbGx5IGNsb3NlciB0aGFuIGluIHBFaENQMTEyLiBFaEFESCBlbWVyZ2VkIGFzIGFuIGV4dGVuZGVkIHBlcmlwaGVyYWwgbWVtYnJhbmUgcHJvdGVpbiB3aXRoIGhpZ2ggZmx1Y3R1YXRpb24gaW4gQnJvMSBhbmQgViBzaGFwZSBkb21haW5zLiA1MDDCoG5zLWxvbmcgTURTIGFuZCBwcm90ZWlu4oCTcHJvdGVpbiBkb2NraW5nIHByZWRpY3Rpb25zIGV2aWRlbmNlZCBkaWZmZXJlbnQgaGV0ZXJvZGltZXJpYyBjb21wbGV4ZXMgd2l0aCB0aGUgbG93ZXN0IGZyZWUgZW5lcmd5LiBwRWhDUDExMiBpbnRlcmFjdGVkIHdpdGggRWhBREggYnkgdGhlIHByb3BlcHRpZGUgYW5kIEMtdGVybWluYWwgcmVnaW9ucyBhbmQgbUVoQ1AxMTIgYnkgdGhlIEMtdGVybWluYWwgdGhyb3VnaCBoeWRyb2dlbiBib25kcy4gSW4gY29udHJhc3QsIEVoQURIIGJvdW5kIHRvIG1FaENQMTEyIGJ5IDQ0MuKAkzQ3OSByZXNpZHVlcywgYWRqYWNlbnQgdG8gdGhlIHRhcmdldCBjZWxsLWFkaGVyZW5jZSByZWdpb24gKDQ4MOKAkzYwMCByZXNpZHVlcyksIGFuZCBieSB0aGUgQnJvMSBkb21haW4gKDnigJMzNDkgcmVzaWR1ZXMpLiBDYWxjdWxhdGlvbnMgb2YgdGhlIGVmZmVjdGl2ZSBiaW5kaW5nIGZyZWUgZW5lcmd5IGFuZCBwZXIgcmVzaWR1ZSBmcmVlIGVuZXJneSBkZWNvbXBvc2l0aW9uIHNob3dlZCB0aGF0IEVoQURIIGJpbmRzIHRvIG1FaENQMTEyIHdpdGggYSBoaWdoZXIgYmluZGluZyBlbmVyZ3kgdGhhbiB0byBwRWhDUDExMiwgbWFpbmx5IHRocm91Z2ggdmFuIGRlciBXYWFscyBpbnRlcmFjdGlvbnMgYW5kIHRoZSBub25wb2xhciBwYXJ0IG9mIHNvbHZhdGlvbiBlbmVyZ3kuIFRoZSBFaEFESCBhbmQgRWhDUDExMiBzdHJ1Y3R1cmFsIHJlbGF0aW9uc2hpcCB3YXMgdmFsaWRhdGVkIGluIHRyb3Bob3pvaXRlcyBieSBpbW11bm9mbHVvcmVzY2VuY2UsIFRFTSwgYW5kIGltbXVub3ByZWNpcGl0YXRpb24gYXNzYXlzLiBFeHBlcmltZW50YWwgZmluZGluZ3MgZmFpciBhZ3JlZWQgd2l0aCAmbHQ7aSZndDtpbiBzaWxpY28mbHQ7L2kmZ3Q7IHJlc3VsdHMuJmx0Oy9wJmd0OzwvZGVzY3JpcHRpb24+CiAgPC9kZXNjcmlwdGlvbnM+CiAgPHN1YmplY3RzPgogICAgPHN1YmplY3Q+QmlvcGh5c2ljczwvc3ViamVjdD4KICAgIDxzdWJqZWN0PkJpb2NoZW1pc3RyeTwvc3ViamVjdD4KICAgIDxzdWJqZWN0IHNjaGVtZVVSST0iaHR0cDovL3d3dy5hYnMuZ292LmF1L2F1c3N0YXRzL2Fic0AubnNmLzAvNkJCNDI3QUI5Njk2QzIyNUNBMjU3NDE4MDAwNDQ2M0UiIHN1YmplY3RTY2hlbWU9IkZPUiI+Mjk5OTkgUGh5c2ljYWwgU2NpZW5jZXMgbm90IGVsc2V3aGVyZSBjbGFzc2lmaWVkPC9zdWJqZWN0PgogICAgPHN1YmplY3Q+TW9sZWN1bGFyIEJpb2xvZ3k8L3N1YmplY3Q+CiAgICA8c3ViamVjdD5QaGFybWFjb2xvZ3k8L3N1YmplY3Q+CiAgICA8c3ViamVjdCBzY2hlbWVVUkk9Imh0dHA6Ly93d3cuYWJzLmdvdi5hdS9hdXNzdGF0cy9hYnNALm5zZi8wLzZCQjQyN0FCOTY5NkMyMjVDQTI1NzQxODAwMDQ0NjNFIiBzdWJqZWN0U2NoZW1lPSJGT1IiPjM5OTk5IENoZW1pY2FsIFNjaWVuY2VzIG5vdCBlbHNld2hlcmUgY2xhc3NpZmllZDwvc3ViamVjdD4KICAgIDxzdWJqZWN0IHNjaGVtZVVSST0iaHR0cDovL3d3dy5hYnMuZ292LmF1L2F1c3N0YXRzL2Fic0AubnNmLzAvNkJCNDI3QUI5Njk2QzIyNUNBMjU3NDE4MDAwNDQ2M0UiIHN1YmplY3RTY2hlbWU9IkZPUiI+Njk5OTkgQmlvbG9naWNhbCBTY2llbmNlcyBub3QgZWxzZXdoZXJlIGNsYXNzaWZpZWQ8L3N1YmplY3Q+CiAgPC9zdWJqZWN0cz4KICA8cHVibGlzaGVyPlRheWxvciAmYW1wOyBGcmFuY2lzPC9wdWJsaXNoZXI+CiAgPHB1YmxpY2F0aW9uWWVhcj4yMDE2PC9wdWJsaWNhdGlvblllYXI+CiAgPGRhdGVzPgogICAgPGRhdGUgZGF0ZVR5cGU9IkNyZWF0ZWQiPjIwMTYtMDQtMTg8L2RhdGU+CiAgICA8ZGF0ZSBkYXRlVHlwZT0iVXBkYXRlZCI+MjAxNy0wMi0yMTwvZGF0ZT4KICA8L2RhdGVzPgogIDxyZXNvdXJjZVR5cGUgcmVzb3VyY2VUeXBlR2VuZXJhbD0iRGF0YXNldCI+RGF0YXNldDwvcmVzb3VyY2VUeXBlPgogIDxzaXplcz4KICAgIDxzaXplPjExNDIyNTk2NyBCeXRlczwvc2l6ZT4KICA8L3NpemVzPgogIDxyZWxhdGVkSWRlbnRpZmllcnM+CiAgICA8cmVsYXRlZElkZW50aWZpZXIgcmVsYXRlZElkZW50aWZpZXJUeXBlPSJET0kiIHJlbGF0aW9uVHlwZT0iSXNTdXBwbGVtZW50VG8iPjEwLjEwODAvMDczOTExMDIuMjAxNi4xMTUxODMxPC9yZWxhdGVkSWRlbnRpZmllcj4KICAgIDxyZWxhdGVkSWRlbnRpZmllciByZWxhdGVkSWRlbnRpZmllclR5cGU9IkRPSSIgcmVsYXRpb25UeXBlPSJJc0lkZW50aWNhbFRvIj4xMC42MDg0L205LmZpZ3NoYXJlLjMxODExNjU8L3JlbGF0ZWRJZGVudGlmaWVyPgogIDwvcmVsYXRlZElkZW50aWZpZXJzPgogIDxyaWdodHNMaXN0PgogICAgPHJpZ2h0cyByaWdodHNVUkk9Imh0dHBzOi8vY3JlYXRpdmVjb21tb25zLm9yZy9saWNlbnNlcy9ieS80LjAvIj5DQyBCWSA0LjA8L3JpZ2h0cz4KICA8L3JpZ2h0c0xpc3Q+CjwvcmVzb3VyY2U+","url":"https://tandf.figshare.com/articles/dataset/Heterodimerization_of_the_i_Entamoeba_histolytica_i_EhCPADH_virulence_complex_through_molecular_dynamics_and_protein_protein_docking/3181165/1","contentUrl":null,"metadataVersion":2,"schemaVersion":"http://datacite.org/schema/kernel-4","source":"mds","isActive":true,"state":"findable","reason":null,"viewCount":0,"viewsOverTime":[],"downloadCount":0,"downloadsOverTime":[],"referenceCount":0,"citationCount":0,"citationsOverTime":[],"partCount":0,"partOfCount":0,"versionCount":0,"versionOfCount":0,"created":"2016-04-18T17:03:38.000Z","registered":"2016-04-18T17:03:39.000Z","published":"2016","updated":"2020-09-04T11:51:39.000Z"},"relationships":{"client":{"data":{"id":"figshare.ars","type":"clients"}},"provider":{"data":{"id":"otjm","type":"providers"}},"media":{"data":{"id":"10.6084/m9.figshare.3181165.v1","type":"media"}},"references":{"data":[]},"citations":{"data":[]},"parts":{"data":[]},"partOf":{"data":[]},"versions":{"data":[]},"versionOf":{"data":[]}}}}