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. Author manuscript; available in PMC: 2018 Nov 22.
Published in final edited form as: J Med Chem. 2017 Nov 9;60(22):9184–9204. doi: 10.1021/acs.jmedchem.7b00941

Figure 2.

Figure 2

(A) Crystal structure of inhibitor 27 bound to LDHA in complex with zinc. The inhibitor is shown in sticks with salmon-colored carbons. The protein is shown in ribbon representation and the metal zinc is shown as a magenta sphere. A water molecule (red sphere) and protein residues R168, H192 and T247 (yellow-colored carbons) are coordinated with Zn or form H-bonding interactions with the inhibitor. PDB: 5W8I (B) Inhibitor 33 docked in the binding pocket of LDHA and overlaid with 4 (purple-colored carbons). The benzyl sulfonamide moiety shown as magenta-colored carbons.