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. Author manuscript; available in PMC: 2020 Mar 14.
Published in final edited form as: J Med Chem. 2019 Feb 21;62(5):2564–2581. doi: 10.1021/acs.jmedchem.8b01878

Figure 7.

Figure 7.

Structure of 69 bound to EcOPPS and a comparison with S. cerevisae GGPPS and P. vivax F/GGPPPS ligand-bound structures. (a) Structure superimposition EcOPPS•69 (PDB ID code 5ZLF) with ScGGPPS•69 (PDB ID code 2E93) blue = OPPS; yellow = GGPPS. (b) Superimposition of 69 ligands shown in a) pink = GGPPS; green = OPPS. (c) Superimposition of EcOPPS•69 with EcOPPS•FSPP (PDB ID code 3WJN). Pink = OPPS; cyan = FSPP. (d) Superimposition of 69 (yellow) and FSPP (cyan) ligands from (c). (e) Superimposition of EcOPPS•69 (orange) with P. vivax—F/GGPPS•105 (color; PDB ID code 3RBM). (f) Superimposition of 69 (brown) and 104 (blue) ligands from (e). 69 binds to just the allylic site (ab) in EcOPPS) and coordinates to 1 Mg2+.