Author: Ivan Mercurio; Vincenzo Tragni; Francesco Busco; Anna De Grassi; Ciro Leonardo Pierri
Title: Protein structure analysis of the interactions between SARS-CoV-2 spike protein and the human ACE2 receptor: from conformational changes to novel neutralizing antibodies Document date: 2020_4_18
ID: mswmkgl4_10
Snippet: The 3D comparative model of SARS-CoV-2 spike trimer in post-fusion conformation was built by multi-template modeling by using Modeller (36). More in detail, the human SARS-CoV-2 spike protein sequence was aligned to the sequences of the available entire post fusion conformation of the murine coronavirus spike protein (6b3o, (37) ) and the remaining available crystallized subdomains of other coronavirus spike proteins in post fusion conformations .....
Document: The 3D comparative model of SARS-CoV-2 spike trimer in post-fusion conformation was built by multi-template modeling by using Modeller (36). More in detail, the human SARS-CoV-2 spike protein sequence was aligned to the sequences of the available entire post fusion conformation of the murine coronavirus spike protein (6b3o, (37) ) and the remaining available crystallized subdomains of other coronavirus spike proteins in post fusion conformations (5yl9.pdb (38) ; 1wyy.pdb (39) and 1wdf (40) ). Sequences of the cited crystallized structure fragments were used as query sequences for sampling the corresponding entire spike monomer sequences, by reciprocalblastp, to be aligned with sequences of the investigated structures for comparative purposes. The obtained MSA was used for driving the multi-template modeling.
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