Predictions for the binding domain and potential new drug targets of 2019-nCoV

Zehua Zeng; Zhi Luo; Hongwu Du

Phyre2: Phyre2 analytical model is based on c5x5b B (PDB ID) (supplementary figure 4) , which models 1049 residues (82.1% of the sequence) with a confidence of 100.0% from a single highest scoring template. Table 3 , the top 10 known proteins in I-TASSER with the highest structural similarity to the prediction model with the highest score were listed (all structures in the PDB library were matched by tmalign). After analyzing the structures of these 10 known proteins, it was found that only the first two (PDB ID: 5x58 A and 6nzk A) were coronavirus proteins. Moreover, 5x58, which ranks the first, is the spike trimer of SARS, which is exactly consistent with our prediction that the nucleotide sequence was inferred to be spike. Reports on 5x58 indicated that spike was divided into four structural domains, among which C-terminal domain 1 (CTD1s) binds ACE2 as receptor binding domain (figure 4c) 6 . After combining 5x58 with I-TASSER prediction model (figure 4d), there were similar up and down proteins. This indicated that the binding of the novel coronavirus (2019-nCoV) to human cells and the conformation of CTD1 may also change from downward to upward, making ACE2 binding to RBD unimpeded.