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. 2019 Apr 19;62(9):4483–4499. doi: 10.1021/acs.jmedchem.9b00020

Figure 2.

Figure 2

Crystal structure complexes of compounds 2–5. (a) 2 bound to the active site of MtbAdoK. (b) 3 bound to the active site of MtbAdoK. (c,d) N7-substituents of compounds 2–3 are buried in an active site pocket composed of residues from chain A and chain B. (e) Chimney-like cavity observed above position N6 formed by residues from chain A and chain B. (f) 4 bound to the active site of MtbAdoK. (g) Methylmercapto group of 4 is accommodated in a compound-induced pocket formed by the movement of Arg176 (red). (h) Chimney-like cavity observed in the cocrystal structures of 2 and 3 is blocked by the conformational change of Arg176 (red). (i) 5 bound to the active site of MtbAdoK. In all cases, chain A residues are colored by heteroatom and chain B residues are color magenta.