Computational insights into the membrane fusion mechanism of SARS-CoV-2 at the cellular level
Wang J, Maschietto F, Guberman-Pfeffer MJ, Reiss K, Allen B, Xiong Y, Lolis E, Batista VS. Computational insights into the membrane fusion mechanism of SARS-CoV-2 at the cellular level. Computational And Structural Biotechnology Journal 2021, 19: 5019-5028. PMID: 34540146, PMCID: PMC8442599, DOI: 10.1016/j.csbj.2021.08.053.Peer-Reviewed Original ResearchMembrane fusion mechanismMembrane fusionSpike trimerNeutral amino acid transporterHost cellular membranesAmino acid transportersCentral stalkCentral poreHost membraneFusion mechanismCellular membranesAcid transportersMolecular levelViral membraneCellular levelEnzymatic activityChoreographic eventFusion peptideAntiviral inhibitorsDrug designAttractive targetInitial bindingMembraneConformational constraintsSpike glycoproteinA structurally preserved allosteric site in the MIF superfamily affects enzymatic activity and CD74 activation in D-dopachrome tautomerase
Chen E, Reiss K, Shah D, Manjula R, Allen B, Murphy EL, Murphy JW, Batista VS, Bhandari V, Lolis EJ, Lisi GP. A structurally preserved allosteric site in the MIF superfamily affects enzymatic activity and CD74 activation in D-dopachrome tautomerase. Journal Of Biological Chemistry 2021, 297: 101061. PMID: 34384784, PMCID: PMC8405996, DOI: 10.1016/j.jbc.2021.101061.Peer-Reviewed Original ResearchMeSH KeywordsAllosteric SiteAmino Acid SequenceAntigens, Differentiation, B-LymphocyteBinding SitesCatalytic DomainCrystallography, X-RayCytokinesHistocompatibility Antigens Class IIHumansIntramolecular OxidoreductasesMacrophage Migration-Inhibitory FactorsProtein BindingStructure-Activity RelationshipConceptsAllosteric siteDopachrome tautomeraseDynamic regulatory networksEnzymatic activityLow sequence identityLigand-binding siteMultiple ligand-binding sitesNonoverlapping functionsRegulatory networksAllosteric couplingMacrophage migration inhibitory factor (MIF) familyFactor familySequence identityHomolog DStructural basisPrimary sequenceCD74 activationFunctional similarityConformational changesSolution NMRMIF-2X-ray crystallographyCatalytic siteStructural consequencesSolvent channels