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. 2023 Jun 29;3(7):1952–1964. doi: 10.1021/jacsau.3c00198

Figure 5.

Figure 5

The thyclotide 8–DNA duplex has more water molecules than the cpPNA 2a–DNA duplex (PDB: 7KZL). (A) Superimposed stick views of cpPNA 2a–DNA (PDB: 7KZL)37 and thyclotide 8–DNA (PDB: 7UID) duplexes with water molecules from both structures. Color scheme for PNAs and DNA: cpPNA 2a is dark blue, DNA bound to cpPNA 2a is yellow, thyclotide 8 is cyan, and DNA bound to thyclotide 8 is khaki. Color scheme for water molecules: cyan spheres are water molecules from the thyclotide 8–DNA duplex, and red spheres are water molecules from the cpPNA 2a–DNA duplex. (B) Two surface views of the thyclotide 8–DNA duplex. Color scheme for PNA and DNA: thyclotide 8 is cyan, and DNA is khaki. Color scheme for water molecules: green spheres represent conserved water molecules observed only in the thyclotide 8–DNA duplex, magenta spheres represent conserved water molecules seen only in the cpPNA 2a–DNA duplex, and white spheres represent non-conserved water molecules observed in both the thyclotide 8–DNA and cpPNA 2a–DNA duplexes. ItU* represents iodo-labeled thyclotide residue 7, and B* represents thf residue.