Author: Joana Damas; Graham M. Hughes; Kathleen C. Keough; Corrie A. Painter; Nicole S. Persky; Marco Corbo; Michael Hiller; Klaus-Peter Koepfli; Andreas R. Pfenning; Huabin Zhao; Diane P. Genereux; Ross Swofford; Katherine S. Pollard; Oliver A. Ryder; Martin T. Nweeia; Kerstin Lindblad-Toh; Emma C. Teeling; Elinor K. Karlsson; Harris A. Lewin
Title: Broad Host Range of SARS-CoV-2 Predicted by Comparative and Structural Analysis of ACE2 in Vertebrates Document date: 2020_4_18
ID: 6ne76rh1_46
Snippet: The output files were aligned to the crystal structure 6MOJ (13) in order to assess the overall similarities to human ACE2. We used two recently solved crystal structures of the complex for ACE2 and SARS-CoV-2 S RBD, 6MOJ (13) and 6VW1 (21) as ground truth for the human ACE2/SARS-CoV-2 S interaction. In the program CHIMERA (76) , we utilized the rotamer function to model each individual variant that species exhibit separately, and chose the rotam.....
Document: The output files were aligned to the crystal structure 6MOJ (13) in order to assess the overall similarities to human ACE2. We used two recently solved crystal structures of the complex for ACE2 and SARS-CoV-2 S RBD, 6MOJ (13) and 6VW1 (21) as ground truth for the human ACE2/SARS-CoV-2 S interaction. In the program CHIMERA (76) , we utilized the rotamer function to model each individual variant that species exhibit separately, and chose the rotamer with the least number of clashes, retaining the most initial hydrogen bonds and containing the highest probability of formation as calculated by CHIMERA from the Dunbrack 2010 backbone-dependent rotamer library (77) . The rotamer was then evaluated in the context of its structural environment and assigned a score based on likelihood of interface disruption.
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