{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,30]],"date-time":"2026-04-30T03:18:53Z","timestamp":1777519133057,"version":"3.51.4"},"reference-count":38,"publisher":"Wiley","issue":"4","license":[{"start":{"date-parts":[[2021,1,31]],"date-time":"2021-01-31T00:00:00Z","timestamp":1612051200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100001843","name":"Science and Engineering Research Board","doi-asserted-by":"publisher","award":["CRG\/2019\/001788"],"award-info":[{"award-number":["CRG\/2019\/001788"]}],"id":[{"id":"10.13039\/501100001843","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["febs.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["FEBS Letters"],"published-print":{"date-parts":[[2021,2]]},"abstract":"<jats:p>The pathogenesis of the SARS\u2010CoV\u20102 virus initiates through recognition of the angiotensin\u2010converting enzyme 2 (ACE2) receptor of the host cells by the receptor\u2010binding domain (RBD) located at the spikes of the virus. Here, using molecular dynamics simulations, we have demonstrated the allosteric crosstalk within the RBD in the apo\u2010 and the ACE2 receptor\u2010bound states, revealing the contribution of the dynamics\u2010based correlated motions and the electrostatic energy perturbations to this crosstalk. While allostery, based on correlated motions, dominates inherent distal communication in the apo\u2010RBD, the electrostatic energy perturbations determine favorable pairwise crosstalk within the RBD residues upon binding to ACE2. Interestingly, the allosteric path is composed of residues which are evolutionarily conserved within closely related coronaviruses, pointing toward the biological relevance of the communication and its potential as a target for drug development.<\/jats:p>","DOI":"10.1002\/1873-3468.14038","type":"journal-article","created":{"date-parts":[[2021,1,15]],"date-time":"2021-01-15T19:13:48Z","timestamp":1610738028000},"page":"442-451","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Dynamics and electrostatics define an allosteric druggable site within the receptor\u2010binding domain of SARS\u2010CoV\u20102 spike protein"],"prefix":"10.1002","volume":"595","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6473-5266","authenticated-orcid":false,"given":"Sayan","family":"Bhattacharjee","sequence":"first","affiliation":[{"name":"Division of Structural Biology and Bioinformatics CSIR\u2010Indian Institute of Chemical Biology Kolkata India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rajanya","family":"Bhattacharyya","sequence":"additional","affiliation":[{"name":"Division of Structural Biology and Bioinformatics CSIR\u2010Indian Institute of Chemical Biology Kolkata India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3614-6047","authenticated-orcid":false,"given":"Jayati","family":"Sengupta","sequence":"additional","affiliation":[{"name":"Division of Structural Biology and Bioinformatics CSIR\u2010Indian Institute of Chemical Biology Kolkata India"},{"name":"Academy of Scientific and Innovative Research (AcSIR) Ghaziabad India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2021,1,31]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/S1473-3099(20)30068-2"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chom.2020.02.001"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.5694\/mja2.50674"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1183\/13993003.02049-2020"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2180-5"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2020.02.058"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.isci.2020.101212"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41564-020-0688-y"},{"key":"e_1_2_8_10_1","unstructured":"Di PaolaLandGiulianiA(2020)Mapping active allosteric loci SARS\u2010CoV Spike Proteins by means of Protein Contact Networks."},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2012-7"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-020-71188-3"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1186\/1756-0500-5-367"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20291"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22711"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1808117"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(02)73940-4"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct100578z"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2408420"},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.328693"},{"key":"e_1_2_8_21_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.470117"},{"key":"e_1_2_8_22_1","doi-asserted-by":"publisher","DOI":"10.2174\/138920307781369391"},{"key":"e_1_2_8_23_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkv462"},{"key":"e_1_2_8_24_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0704459104"},{"key":"e_1_2_8_25_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.122653799"},{"key":"e_1_2_8_26_1","doi-asserted-by":"publisher","DOI":"10.1287\/mnsc.17.11.712"},{"key":"e_1_2_8_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja806475k"},{"key":"e_1_2_8_28_1","doi-asserted-by":"publisher","DOI":"10.1080\/0022250X.2001.9990249"},{"key":"e_1_2_8_29_1","doi-asserted-by":"publisher","DOI":"10.1007\/BF01386390"},{"key":"e_1_2_8_30_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.antiviral.2013.09.028"},{"key":"e_1_2_8_31_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbrc.2020.02.071"},{"key":"e_1_2_8_32_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.abb2762"},{"key":"e_1_2_8_33_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41423-020-0458-z"},{"key":"e_1_2_8_34_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2010.08.079"},{"key":"e_1_2_8_35_1","doi-asserted-by":"publisher","DOI":"10.1002\/prot.24789"},{"key":"e_1_2_8_36_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.abb9983"},{"key":"e_1_2_8_37_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.abb2507"},{"key":"e_1_2_8_38_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsnano.0c02857"},{"key":"e_1_2_8_39_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.abd3255"}],"container-title":["FEBS Letters"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/1873-3468.14038","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/1873-3468.14038","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/febs.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/1873-3468.14038","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,9,2]],"date-time":"2023-09-02T20:25:24Z","timestamp":1693686324000},"score":1,"resource":{"primary":{"URL":"https:\/\/febs.onlinelibrary.wiley.com\/doi\/10.1002\/1873-3468.14038"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,1,31]]},"references-count":38,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2021,2]]}},"alternative-id":["10.1002\/1873-3468.14038"],"URL":"https:\/\/doi.org\/10.1002\/1873-3468.14038","archive":["Portico"],"relation":{"has-preprint":[{"id-type":"doi","id":"10.1101\/2020.09.06.284901","asserted-by":"object"}]},"ISSN":["0014-5793","1873-3468"],"issn-type":[{"value":"0014-5793","type":"print"},{"value":"1873-3468","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,1,31]]},"assertion":[{"value":"2020-10-19","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2021-01-07","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2021-01-31","order":2,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}