Fig. 7: Engineering small-molecule OXTR agonists to rescue early signaling of the V281M and E339K requires 20 to 30 times stronger binding than oxytocin (mathematical model simulation data).
From: Predicting oxytocin binding dynamics in receptor genetic variants through computational modeling
a Binding affinity tuning for V281M with respect to wild-type OXTRC in myometrial cells. We have estimated the association rate constant (kon) and dissociation rate constant (koff) required to achieve the level of WT OXTRC formation in 1 min by V281M OXTRC formation. The model for V281M variant (red line) was fitted to the WT OXTRC formation data (black dots). b Binding affinity tuning for E339K with respect to wild-type OXTRC in myometrial cells. We have estimated the association rate constant (kon) and dissociation rate constant (koff) required to achieve the level of WT OXTRC formation in 1.5 min by E339K OXTRC formation. The model for E339K variant (pink line) was fitted to the WT OXTRC formation data (black dots).
