Mechanistic basis for enhanced strigolactone sensitivity in KAI2 triple mutant

Striga hermonthica is a parasitic weed that destroys billions of dollars’ worth of staple crops every year. Its rapid proliferation stems from an enhanced ability to metabolize strigolactones (SLs), plant hormones that direct root branching and shoot growth. Striga’s SL receptor, ShHTL7, bears more similarity to the staple crop karrikin receptor KAI2 than to SL receptor D14, though KAI2 variants in plants like Arabidopsis thaliana show minimal SL sensitivity. Recently, studies have indicated that a small number of point mutations to HTL7 residues can confer SL sensitivity to AtKAI2. Here, we analyze both wild-type AtKAI2 and SL-sensitive mutant Var64 through all-atom, long-timescale molecular dynamics simulations to determine the effects of these mutations on receptor function at a molecular level. We demonstrate that the mutations stabilize SL binding by about 2 kcal/mol. They also result in a doubling of the average pocket volume and eliminate the dependence of binding on certain pock..., , # Mechanistic basis for enhanced strigolactone sensitivity in KAI2 triple mutant

Dataset DOI: [10.5061/dryad.wh70rxx0j](10.5061/dryad.wh70rxx0j)

## Description of the data and file structure

The repository contains all of the features data (.npy files), featurization scripts (.py) and scripts used to plot the figures in the manuscript: [Mechanistic Basis for Enhanced Strigolactone Sensitivity in KAI2 Triple Mutant](https://doi.org/10.1101/2023.01.18.524622).

### Files and variables

#### File: WT\_Adaptive\_Sampling.zip

**Description:** This zip folder contains the information for rounds 1-3 using adaptive sampling with K-means clustering to explore the landscape for WT KAI2. Within this zip folder is 3 folders:

* `Features` contains the `*.tar.gz` features files for Mutant and Ligand Features in `.npy` form.
* Mutant features contain 615 `.npy` files of Residue pair 153-190, 157-190, and 153-157 distances.
* Ligand features are 1025 `.npy` files of all pairs of Residues 2345,...,