In silico analysis of the cyanobacterial lectin scytovirin : new insights into binding properties
Siqueira, Andrei Santos
Lima, Alex Ranieri Jerônimo
Souza, Rafael Conceição de
Santos, Alberdan Silva
Vianez Júnior, João Lídio da Silva Gonçalves
Gonçalves, Evonnildo Costa
Scytovirin is a lectin isolated from the cyanobacterium Scytonema varium that has shown activity against HIV, SARS coronavirus and Zaire Ebola virus. Its 95 amino acids are divided into two structural domains (SD), the first spanning amino acids 1–48 (SD1) and the second 49–95 (SD2). Interestingly, the domains are nearly identical but differ in their affinities for carbohydrates. With the aim of enhancing understanding of the binding properties of scytovirin, we performed molecular dynamics (MD) simulations of scytovirin complexed with Man4. We set up three systems: (i) Man4 bound to both domains (SD1+SD2) using the full-length protein; (ii) Man4 bound to an incomplete protein, containing only SD1 and (iii) Man4 bound to an incomplete protein containing only SD2. Contrary to other reports, binding free energy results suggest that Man4 can bind simultaneously to SD1 and SD2 binding regions, but SD1 individually has the best values of energy and the best affinity for Man4. Decomposition of the binding free energy showed that the residues that interact with Man4 were different in the three systems, suggesting that the binding mechanism of Man4 varies between full-length protein, SD1 and SD2. The results presented here may help to formulate strategies to use scytovirin and promote mutagenesis studies to improve the antiviral activity of scytovirin.
xmlui.dri2xhtml.METS-1.0.item-citationSIQUEIRA, Andrei Santos et al. In silico analysis of the cyanobacterial lectin scytovirin : new insights into binding properties. Molecular Biology Reports, v. 44, n. 1, p. 353-358, Aug. 2017.
xmlui.dri2xhtml.METS-1.0.item-decsPrimaryLectinas / química
Lectinas / metabolismo
Proteínas de Bactérias / química
Proteínas de Bactérias / metabolismo
Antivirais / química
Simulação de Dinâmica Molecular
Sequência de Aminoácidos