Pocket Detection

We’ve implemented the classic pocket detection algorithm LIGSITE in enspara, and it can also be used to detect exposons.

Finding pockets with LIGSITE

Enspara packages an implementaiton of the classic pocket-detection algorithm LIGSITE. LIGSITE builds a grid over the protein, and searches for concavities in the protein by extending a number of rays from each grid vertex, and then counts what fraction of them interact with protein. Points that are not inside the protein, but with rays that intersect the protein, are considered to be ‘pocket vertices’.

import mdtraj as md
from enspara import geometry

pdb = md.load('reagents/m182t-a243-exposon-open.pdb')

# run ligsite
pockets_xyz = enspara.geometry.pockets.get_pocket_cells(struct=pdb)

# build a pdb of hydrogen atoms for each grid point so it can be
# examined in a visualization program (e.g. pymol)
import pandas as pd

top_df = pd.DataFrame()
top_df['serial'] = list(range(pockets_xyz.shape[0]))
top_df['name'] = 'PK'
top_df['element'] = 'H'
top_df['resSeq'] = list(range(pockets_xyz.shape[0]))
top_df['resName'] = 'PCK'
top_df['chainID'] = 0

pocket_top = md.Topology.from_dataframe(top_df, np.array([]))
pocket_trj = md.Trajectory(xyz=pockets_xyz, topology=pocket_top)
pocket_trj.save('./pockets.pdb')