猴痘病毒CrmB蛋白的结构特征及其抗原表位分析

Analysis of Structure Features and Potential Epitopes in CrmB Protein of Monkeypox Virus

为深入了解猴痘病毒(Monkeypox virus,MPXV)的CrmB(cytokine response modifier B)蛋白的结构特征和抗原表位,运用ORF Finder、ExPaSy、SignalP 6.0、TMHMM 2.0、Cell-Ploc、Conserved Domains、SOPMA、SWISS-MODEL、NetNGlyc 1.0、NetPhos 3.1、IEDB、SYFPEITHI、Clustalx、MEGA 11.0、Prankweb、DrugBank等多种生物信息学方法,分析CrmB蛋白的开放阅读框、理化性质、信号肽、跨膜区、亚细胞定位、结构域、糖基化/磷酸化位点、二级/三级结构、B/T细胞抗原表位、抗原决定簇、蛋白同源性、配体结合位点、小分子抑制药物等。CrmB蛋白是由349个氨基酸组成的不稳定蛋白质,相对分子量为38308.75;理论等电点为6.24,分子式为C1621H2550N460O550 S32;二级结构以不规则卷曲为主,有信号肽;具有6个糖基化位点和54个磷酸化位点,15个抗原决定簇,8个B细胞优势抗原表位,8个CLT细胞优势表位,13个Th细胞优势表位,与天花病毒同源性较高。此外,还预测存在5个可能的配体结合区域和2个潜在的小分子抑制药物。为阐明猴痘病毒和宿主细胞相互作用的分子机制以及抗病毒药物和疫苗研发提供参考。

In order to get insight into CrmB(cytokine response modifier B)protein of monkeypox virus structure and antigenic epitope,series of bioinformatics methods:ORF Finder,ExPaSy,Signal 6.0,TMHMM 2.0,Cell-Ploc,Conserved Domains,SOPMA,SWISS-MODEL,NetNGlyc 1.0,NetPhos 3.1,IEDB,SYFPEITHI,Clustalx,MEGA 11.0,Prankweb and DrugBank were used to analyze open reading frame,physicochemical properties,signal peptides,transmembrane regions,subcellular localization,structural domains,glycosylation and phosphorylation sites,secondary and tertiary structures,B/T cells epitopes,antigen determinant,protein homology,ligand binding sites,small molecule inhibitory drugs and so on.CrmB is an unstable protein composed of 349 amino acids with a relative molecular weight of 38308.75 with theoretical isoelectric point at 6.24 and molecular formula as C1621 H2550 N460 O550 S32.The secondary structure mainly was irregular curl,there was signal peptide,possessing 6 glycosylation sites and 54 phosphorylation sites,15 antigen determinant,8 dominant epitopes of B cell,8 dominant epitopes of CLT cell,13 dominant epitopes of Th cell.It also has higher homology with Smallpox virus.In addition,5 possible ligand-binding regions and 2 potential small-molecule inhibitory drug are predicted.To summarize,this paper would elucidate the molecular mechanism of the interaction between monkeypox virus and host cells,to provide references for the development of antiviral drugs and vaccines.