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. 2014 Jul 9;57(15):6479–6494. doi: 10.1021/jm500483b

Figure 1.

Figure 1

Organization of the TbPTR1 active site. (A) A surface representation of the TbPTR1 subunit with cofactor and substrate, folate, bound (PDB 3bmc) showing key residues that create the active site pocket. Potential hydrogen bonds are depicted as magenta dotted lines, and all atoms are colored according to atom type: O, red; N, blue; S, gold; P, orange; C, yellow (NADP+), cyan (TbPTR1), or black (folate). Phe97 is not labeled but is shown as thin cyan lines for clarity. (B) The active site with folate removed and key hydrogen-donor or -acceptor groups circled blue or red, respectively. Phe97 (thin cyan lines) is directly above the nicotinamide in this view. Scaffolds I and II are shown opposite, and possible hydrogen-donor or -acceptor groups are designated D or A, respectively. Arrows on the schematic also indicate the intended direction of R1, R2, and R3 substitutions into hydrophobic parts of the active site.