Active sites prediction and binding analysis E1-E2 protein human papillomavirus with biphenylsulfonacetic acid

2nd International Conference on Mathematics, Science, Education and Technology

数学;自然科学;教育

Iryani, I.^1 ; Amelia, F.^1 ; Iswendi, I.^1

Chemistry Department, Faculty of Mathematics and Science, Universitas Negeri Padang, Indonesia^1

关键词: 3D Structure;    3D structures;    Binding analysis;    Cervix cancers;    Human papillomavirus;    Ligand-binding sites;    Online servers;    Potential binding sites;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/335/1/012031/pdf
DOI  :  10.1088/1757-899X/335/1/012031

来源: IOP

【 摘 要 】

Cervix cancer triggered by Human papillomavirus infection is the second cause to woman death in worldwide. The binding site of E1-E2 protein of HPV 16 is not known from a 3-D structure yet, so in this study we address this issue to study the structure of E1-E2 protein from Human papillomavirus type 16 and to find its potential binding sites using biphenylsulfonacetic acid as inhibitor. Swiss model was used for 3D structure prediction and PDB: 2V9P (E1 protein) and 2NNU (E2 protein) having 52.32% and 100% identity respectively was selected as a template. The 3D model structure developed of E1 and E2 in the core and allowed regions were 99.2% and 99.5%. The ligand binding sites were predicted using online server meta pocket 2.0 and MOE 2009.10 was used for docking. E1-and E2 protein of HPV-16 has three potential binding site that can interact with the inhibitors. The Docking biphenylsulfonacetic acid using these binding sites shows that ligand interact with the protein through hydrogen bonds on Lys 403, Arg 410, His 551 in the first pocket, on Tyr 32, Leu 99 in the second pocket, and Lys 558m Lys 517 in the third pocket.