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. 2021 Jan 8;41(1):BSR20203837. doi: 10.1042/BSR20203837

Figure 2. Molecular docking of SARS-CoV2 ORF7a crystal structure with LFA-1 and Mac-1 I domain structures.

Figure 2

(A) Cartoon diagram of the docked complex of the crystal structures of SARS-CoV2 ORF7a (PDB code 6w37) and the LFA-1 I domain (1t0p) with key residues at the binding interface shown as sticks and the Mg2+ ion shown as sphere. The β-sheets in SARS-CoV2 ORF7a are numbered N’ to C’. (B) Zoomed-in view of the binding interface with the key residues labelled and interactions shown as yellow dashed lines. (C) Charged surface representation of the binding interface at a 90° rotated view. (D–F) Docked complex of SARS-CoV2 ORF7a with the Mac-1 I domain (1ido) in similar representations as in (A, B, C). (G and H) Superimposition of the crystal structure of the LFA-1:ICAM-1 complex (1mq8) with the docked structures of LFA-1:ORF7a (G) and Mac-1:ORF7a (H) complexes. The key glutamic acids of E26 in ORF7a and E34 in ICAM-1 are shown as sticks.