HADDOCK models of SARS-CoV-2 (Omicron variant) bound to human ACE2.

Computational models of SARS-CoV-2 (Omicron variant) bound to human ACE2.

Initial models generated with MODELLER based on templates 6m0j (wuhan strain crystal structure) or 7ekg (beta variant crystal structure). 7ekg picked because of higher similarity with omicron (in particular absence of K417). The 10 best models from MODELLER (judged by DOPE score) were then refined with HADDOCK2.4 (20 replicates per initial model, for a total of 200 refined models).

Models include residual NAGs present in 6m0j crystal structure.