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. 2021 May 6;13(5):843. doi: 10.3390/v13050843

Figure 3.

Figure 3

Binding sites of temsavir and related compounds on HIV-1 Env. (a) One protomer of the Env trimer is shown as ribbon with transparent surface, while the other two protomers are shown as solid surfaces in green and blue. CD4 binding site is shown as yellow surface patch. A temsavir analog BMS-818251 is represented as orange spheres. (b) Two partially overlapping but distinct inhibitor binding sites are present in the vicinity of CD4 binding site. Inhibitors with available complex structures are shown superimposed. Inhibitors binding to site 1 are colored in orange/brown shades and include BMS-626529 (temsavir; PDB: 5U7O), BMS-378806 (PDB:6MTJ), BMS-818251 (PDB:6MU7), BMS-814508 (PDB:6MU6), BMS-386150 (PDB:6MU8) and compound 484 (PDB:6MTN). Inhibitors binding to site 2 are colored in blue/purple shades and include NBD-556 (PDB:3TGS), NBD-10007 (PDB: 4DKV), and DMJ-II-121 (PDB: 4I53). Detailed interactions between HIV-1 Env and BMS-378806, BMS-626529 (temsavir), and BMS-818251 are shown in panels (c–e), respectively. b20-b21 hairpin (residues 423–436) is shown as green ribbon. The C-terminus of a1 helix (residues 107–117) is shown as cyan ribbon, and part of CD4-binding loop (residues 369–385) is shown as magenta ribbon. The b20-b21 hairpin is removed in the lower panels of (c–e) for clarity. HIV-1 Env residues that interact directly with inhibitors are shown as sticks with residue type and number labeled. Figure 3e was originally published in Nat Commun 10, 47 (2019) [52].