The diarylethene moiety is located in the middle of the chain.
In a previously reported triclinic structure of fenofibrate (polymorph I), the methyl groups of the iPr moiety are located symmetrically about the carboxylate group.
The crystal structure shows that Ap5G locks an incompletely closed conformation of the enzyme, in which the adenine moiety is located outside its expected binding site.
The crystal structure of 16f bound to PDE10A revealed that the benzimidazole moiety was located deep within the PDE10A selectivity pocket and interacted with Tyr683.
As shown recently in the crystal structure of yeast Amt1, a binding site for the GSH moiety is located near the substrate entrance in the CIn conformation (PDB ID: 4MYH) (Srinivasan et al., 2014).
In the 1H-NMR spectrum of 13, the methine proton signal of H-14 shift downfield from δH 4.1 (1H, brs) to 5.92 (1H, s), indicating that the benzoyl moiety was located at C-14.
This moiety was located at C-4″ by the HMBC correlation of H-4″ (δ H 4.51, 2H, s) with the C-9′″ (δ C 166.5) ester carbonyl carbon of the trans-p-coumaroyl group.
Our molecular dynamics simulation results indicate the AETP moiety is located within the PEG layer, and its hydrophobic nature causes it to be obscured by PEG to a greater extent than the more hydrophilic RGD targeting peptide.
The inhibitor, γ-2-naphthylmethyl-d-glutamate, which was reported earlier as a novel potent competitive inhibitor, makes several hydrogen bonds with protein atoms, and the naphthyl moiety is located in the hydrophobic pocket.
In the HMBC spectrum (Fig. 3), a correlation was observed between the proton at δ H 4.87 (1H, d, J = 8.0 Hz, H-1′) and the methine carbon at δ C 88.8 (C-3), suggesting that the sugar moiety was located at C-3.
