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Figure 2
Structure and ligand geometry of THF in the active site of T4dCH. (a) Chemical formula of THF. The subparts are named as pterin, PABA and the glutamate tail. The methyl group is linked to the N5 and N10 positions in mTHF. (b) Stereo diagram showing the overall interaction of THF in the binding site of T4dCH. THF and dCMP are drawn as stick models (orange). Oxygen and nitrogen atoms are colored red and blue, respectively. The THF-recognizing residues are drawn as thin stick models (purple) with the cartoon representation of T4dCH (off-white). Water molecules are depicted as red balls. (c) Interaction of the pterin core in the active site. Hydrogen bonds are represented by dash lines. (d) Recognition of the PABA ring and the hydrogen-bonding interaction at the N10 position with Glu60. (e) Hydrophilic interaction of the glutamate tail with charged residues on the surface of T4dCH. Ionic and hydrogen interactions are drawn by dashed lines.

IUCrJ
Volume 6| Part 2| March 2019| Pages 206-217
ISSN: 2052-2525
https://doi.org/10.1107/S2052252518018274