Comparative model of novel coronavirus 2019-nCoV protease Mpro

Comparative model summary: This is protease Mpro encoded in the RNA of the novel coronavirus 2019-nCoV. This virus first reported in 2019 and now spreading from Wuhan, China, the primary location outbreak. The protein sequence was determined based on the data from the Wuhan seafood market pneumonia virus genome (NCBI genome ID MN908947, GenBank: MN908947.3) published by Wu Et al. (LOCUS MN90894, 23-JAN-2020) by multiple sequences alignments with known SARS proteases. Aligning the sequence region of 2019-nCoV, “orf1ab polyprotein“ with the sequence of PDB 5N5O, the SARS main protease deposited by Zhang and Hilgenfeld in 2017 yield a protease with 306 amino acids. The sequence identity compared to 2H2Z, another SARS crystal structure, published by the Rao lab in 2006 is 96.1 %, similarity is 98.7 % with 100% aligned residues. The model is expected to be of high accuracy.Update:The crystal structure of the protease of our partner Prof. Yang group from ShanghaiTech is oficially released: https://www.rcsb.org/structure/6LU7 and now included in the dataset.

比较模型概览：本数据集涉及2019新型冠状病毒（2019-nCoV）编码的蛋白酶Mpro，该病毒首次于2019年在中国武汉爆发，并自此蔓延。蛋白质序列的确定基于武汉海鲜市场肺炎病毒基因组（NCBI基因组ID MN908947，GenBank: MN908947.3）的数据，该数据由Wu等人于2020年1月23日（LOCUS MN90894）发布，通过将与已知SARS蛋白酶的多序列比对。将2019-nCoV的“orf1ab多蛋白”序列与Zhang和Hilgenfeld于2017年存档的SARS主要蛋白酶PDB 5N5O序列进行比对，得到的蛋白酶含有306个氨基酸。与2006年由Rao实验室发布的另一SARS晶体结构2H2Z相比，序列同源性达到96.1%，相似度为98.7%，且100%的残基对齐。预期该模型具有较高的准确性。更新：我方合作伙伴上海科技大学杨教授研究组的蛋白酶晶体结构已正式发布：https://www.rcsb.org/structure/6LU7，现已被纳入数据集。