Supplementary Information for "AI-assisted structural consensus-proteome prediction of human monkeypox viruses isolated within a year after the 2022 multi-country outbreak" containing Data S1-S5 and 3D structural models of the MPX consensus proteome (April2022 to April2023)

The monkeypox virus (MPX) belongs to the orthopoxvirus genus of the <em>Poxviridae</em> family, is endemic in parts of Africa, and causes a disease in humans similar to smallpox. The most recent outbreak of MPX is already affecting 110 countries with 86,956 confirmed cases since May 2022 and has consequently become a focus of interest. In particular, a molecular understanding of the virus is essential to study infection processes and pathogen-host interactions, predict tropism changes, or guide drug-development and -discovery as well as vaccine-development or -adaptation at a very early stage. Here we provide the structural proteome of the currently circulating MPX virus: We computed a consensus genome sequence from 3,713 viral isolates sampled during one year after the outbreak and predicted the structure of 210 proteins contained in this consensus genome with AlphaFold2 and ESMFold, as well as, for 148 proteins, which matched to proteins deposited in the PDB, with homology modeling. In total, 568 distinctive structural models are contained within the folder provided here.

猴痘病毒（monkeypox virus, MPX）属于痘病毒科（Poxviridae）正痘病毒属，在非洲部分地区呈地方性流行，可引发与天花相似的人类疾病。自2022年5月以来，本轮猴痘疫情已波及110个国家，累计确诊86956例，因此成为学界关注的核心热点。尤为关键的是，对该病毒的分子层面解析，是研究感染过程、病原体-宿主相互作用、预测宿主嗜性改变，以及在早期阶段指导药物研发与发现、疫苗研发与适配的重要基础。本研究提供当前流行株猴痘病毒的结构蛋白质组：我们从疫情暴发后一年内采集的3713株病毒分离株中计算得到共有基因组序列，并通过AlphaFold2与ESMFold预测了该共有基因组所编码的210种蛋白质的结构；此外，针对与蛋白质数据库（Protein Data Bank, PDB）中已沉积蛋白质匹配的148种蛋白质，我们采用同源建模法完成了结构预测。本数据集所附文件夹中共包含568个独特的结构模型。