Author: Qiang Huang; Andreas Herrmann
Title: Fast assessment of human receptor-binding capability of 2019 novel coronavirus (2019-nCoV) Document date: 2020_2_3
ID: eecyduzq_29
Snippet: We have performed large-scale protein-protein docking to evaluate the binding affinities of SARS-CoV and 2019-nCoV S-RBDs to the human receptor ACE2, in order to quantitatively assess the human receptor-binding capability of 2019-nCoV. Using the well-investigated SARS-CoV as the reference, our results showed that 2019-nCoV reaches about 73% of the ACE2 receptor-binding strength of SARS-CoV. This supports that the 2019-nCoV S-protein encoded by it.....
Document: We have performed large-scale protein-protein docking to evaluate the binding affinities of SARS-CoV and 2019-nCoV S-RBDs to the human receptor ACE2, in order to quantitatively assess the human receptor-binding capability of 2019-nCoV. Using the well-investigated SARS-CoV as the reference, our results showed that 2019-nCoV reaches about 73% of the ACE2 receptor-binding strength of SARS-CoV. This supports that the 2019-nCoV S-protein encoded by its genome has processed human receptor-binding ability close to that of SARS-CoV, and thus this newly emerged virus is likely able to bind to ACE2 and then to drive human-to-human transmission. However, the docking sampling for a large number of thermodynamically probable conformations did not find any binding conformation with an energy score lower than that of the lowest-energy conformation of SARS-CoV derived from experimentally determined structure, offering molecular evidence that the receptor-binding ability of 2019-nCoV is less than that of SARS-CoV.
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