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. 2021 Nov 26;7(48):eabl6096. doi: 10.1126/sciadv.abl6096

Fig. 9. Retrospective docking substantiates NMR findings.

Fig. 9.

(A) Secondary structure representation of SL1 construct used in NMR studies. (B) SL1 3D model with binding pockets highlighted in different colors identified via ICM pocket finder. The model depicted is a representative conformer of the 15-confomer cluster generated for the internal loop motif. (C) conformation and binding pockets that yielded the best docking scores of the three hit molecules DMA-132 (red), DMA-135 (green), and DMA-155 (purple). (D) Secondary structure representation of SL6 construct used in NMR studies. (E) SL6 3D model with binding pockets (red and blue) identified via ICM pocket finder. Model depicted is a representative conformer of the 15-structure clusters built for internal loop motif. (F) Conformer that yielded the best docking scores for the three hit molecules, namely, DMA-132 (red), DMA-135 (green), and DMA-155 (purple) represented in space-filling model.