Fig 1. Structural description of the ACE2-S protein complex.

(A) Complex between the soluble ACE2 protein and a domain of the S protein from the virus (S1 domain grey/ACE2 blue). (B) ACE2 surfaces for all models described (6m0j, 6lzg, 6vw1, and civet-human ACE2 chimaera: 3doi), 9 predicted conserved water clusters are shown in different colors. (C) Water prediction over the ACE2/SARS-CoV-2 S protein contact surface using 6m0j structure and contribution to binding energies as determined by FoldX. (D) Atomic detail of 6m0j with the water molecules corresponding to the nine conserved clusters showing the protein residues interacting with them. S1 domain (backbone in gray) and ACE2 (backbone in blue). In S6 Table we show the coordinates of the predicted water molecules for complex 6moj.