Guven-Maiorov Emine, Keskin Ozlem, Gursoy Attila, VanWaes Carter, Chen Zhong, Tsai Chung-Jung, Nussinov Ruth
Department of Chemical and Biological Engineering, Koc University, Istanbul, Turkey.
Center for Computational Biology and Bioinformatics, Koc University, Istanbul, Turkey.
Sci Rep. 2015 Aug 21;5:13128. doi: 10.1038/srep13128.
Activated Toll-like receptors (TLRs) cluster in lipid rafts and induce pro- and anti-tumor responses. The organization of the assembly is critical to the understanding of how these key receptors control major signaling pathways in the cell. Although several models for individual interactions were proposed, the entire TIR-domain signalosome architecture has not been worked out, possibly due to its complexity. We employ a powerful algorithm, crystal structures and experimental data to model the TLR4 and its cluster. The architecture that we obtain with 8 MyD88 molecules provides the structural basis for the MyD88-templated myddosome helical assembly and receptor clustering; it also provides clues to pro- and anti-inflammatory signaling pathways branching at the signalosome level to Mal/MyD88 and TRAM/TRIF pro- and anti-inflammatory pathways. The assembly of MyD88 death domain (DD) with TRAF3 (anti-viral/anti-inflammatory) and TRAF6 (pro-inflammatory) suggest that TRAF3/TRAF6 binding sites on MyD88 DD partially overlap, as do IRAK4 and FADD. Significantly, the organization illuminates mechanisms of oncogenic mutations, demonstrates that almost all TLR4 parallel pathways are competitive and clarifies decisions at pathway branching points. The architectures are compatible with the currently-available experimental data and provide compelling insights into signaling in cancer and inflammation pathways.
活化的Toll样受体(TLRs)在脂筏中聚集并诱导促肿瘤和抗肿瘤反应。组装的组织方式对于理解这些关键受体如何控制细胞中的主要信号通路至关重要。尽管提出了几种关于个体相互作用的模型,但整个TIR结构域信号体结构尚未明确,可能是由于其复杂性。我们采用强大的算法、晶体结构和实验数据来模拟TLR4及其聚集体。我们获得的由8个MyD88分子组成的结构为MyD88模板化的髓样小体螺旋组装和受体聚集提供了结构基础;它还为在信号体水平分支至Mal/MyD88和TRAM/TRIF促炎和抗炎途径的促炎和抗炎信号通路提供了线索。MyD88死亡结构域(DD)与TRAF3(抗病毒/抗炎)和TRAF6(促炎)的组装表明,MyD88 DD上的TRAF3/TRAF6结合位点部分重叠,IRAK4和FADD的情况也是如此。重要的是,该组织结构阐明了致癌突变的机制,表明几乎所有TLR4平行途径都是竞争性的,并阐明了途径分支点处的决策。这些结构与目前可用的实验数据相符,并为癌症和炎症途径中的信号传导提供了引人注目的见解。