دورية أكاديمية
In silico analysis of the cyanobacterial lectin scytovirin: new insights into binding properties.
| العنوان: | In silico analysis of the cyanobacterial lectin scytovirin: new insights into binding properties. |
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| المؤلفون: | Siqueira AS; Laboratório de Tecnologia Biomolecular - Instituto de Ciências Biológicas, Universidade Federal do Pará, Belem, Pará, Brazil. andrei.siqueira@icb.ufpa.br., Lima ARJ; Laboratório de Tecnologia Biomolecular - Instituto de Ciências Biológicas, Universidade Federal do Pará, Belem, Pará, Brazil., de Souza RC; Laboratórios de Investigação Sistemática em Biotecnologia e Biodiversidade Molecular - Instituto de Ciências Exatas e Naturais, Universidade Federal do Pará, Belem, Pará, Brazil., Santos AS; Laboratórios de Investigação Sistemática em Biotecnologia e Biodiversidade Molecular - Instituto de Ciências Exatas e Naturais, Universidade Federal do Pará, Belem, Pará, Brazil., Vianez Júnior JLDSG; Centro de Inovações Tecnológicas - Instituto Evandro Chagas, Ananindeua, Pará, Brazil., Gonçalves EC; Laboratório de Tecnologia Biomolecular - Instituto de Ciências Biológicas, Universidade Federal do Pará, Belem, Pará, Brazil. |
| المصدر: | Molecular biology reports [Mol Biol Rep] 2017 Aug; Vol. 44 (4), pp. 353-358. Date of Electronic Publication: 2017 Jul 29. |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: Reidel Country of Publication: Netherlands NLM ID: 0403234 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1573-4978 (Electronic) Linking ISSN: 03014851 NLM ISO Abbreviation: Mol Biol Rep Subsets: MEDLINE |
| أسماء مطبوعة: | Original Publication: Dordrecht, Boston, Reidel. |
| مواضيع طبية MeSH: | Bacterial Proteins/*chemistry , Bacterial Proteins/*metabolism , Carrier Proteins/*chemistry , Carrier Proteins/*metabolism , Lectins/*chemistry, Amino Acid Sequence ; Bacteria/metabolism ; Bacterial Proteins/genetics ; Carrier Proteins/genetics ; Computer Simulation ; Cyanobacteria/metabolism ; Lectins/genetics ; Lectins/metabolism ; Membrane Proteins ; Protein Binding ; Protein Conformation ; Protein Structural Elements |
| مستخلص: | 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. |
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| معلومات مُعتمدة: | ICAAF 099/2014 Fundação Amazônia Paraense de Amparo à Pesquisa; 311686/2015-0 (ECG) Conselho Nacional de Desenvolvimento Científico e Tecnológico (BR) |
| فهرسة مساهمة: | Keywords: Antiviral activity; Cyanobacteria; Lectin; Molecular dynamics; Scytovirin |
| المشرفين على المادة: | 0 (Bacterial Proteins) 0 (Carrier Proteins) 0 (Lectins) 0 (Membrane Proteins) 0 (scytovirin protein, S varium) |
| تواريخ الأحداث: | Date Created: 20170731 Date Completed: 20171227 Latest Revision: 20200324 |
| رمز التحديث: | 20240628 |
| مُعرف محوري في PubMed: | PMC7088960 |
| DOI: | 10.1007/s11033-017-4116-1 |
| PMID: | 28756560 |
| قاعدة البيانات: | MEDLINE |
Find this article in full text from Springer Verlag. 
Full Text Finder | تدمد: | 1573-4978 |
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| DOI: | 10.1007/s11033-017-4116-1 |