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. 2020 May 14;5(20):11605–11617. doi: 10.1021/acsomega.0c00835

Figure 5.

Figure 5

(A) Hydrogen bonding and water-mediated interactions, shown as blue-dashed lines connecting O or N atoms with D atoms (O···D and N···D), between KVS-1TI and the active site residues in PRTM. The N–D···O contact with Gly27 main chain carbonyl is significantly distorted from the ideal hydrogen bond geometry, with the N–D vector being almost perpendicular to the carbonyl plane. (B) Water-mediated interactions with main chain amides of Ile50 and Ile50′. The flap water makes a hydrogen bond with the main chain amide of Ile50′, but not with Ile50 because the O···D distance of 2.6 Å is too long.