def pep_run(decoy_name, n_decoys, pose, sf='docking', pymol_ip_addr=None):
"""
Tested score function is 'docking' not sure if this is the best. Is there a way to run this in a
distributed fashion? Each decoy takes ~3 minutes on my machine.
"""
if pymol_ip_addr:
pmm = PyMOLMover(pymol_ip_addr,
65000) #enter the IP that pymol displays on startup
pmm.keep_history(True)
# Score function and starting PDB
sf = create_score_function(sf) # no idea what this sf is...
#pose = pose_from_pdb(pdb)
# Creating FlexPepDock protocol using init options
fpdock = FlexPepDockingProtocol()
jd = PyJobDistributor(decoy_name, n_decoys, sf)
while not jd.job_complete:
pp = Pose()
pp.assign(pose)
fpdock.apply(pp)
if pymol_ip_addr:
pmm.apply(pp)
jd.output_decoy(
pp) # this will output a PDB file, which is not really necessary.
###################################################################
## Loop through and store lowest energy docking pose
lowest_energy_pose = Pose()
lowest_energy = float('inf')
for i in range(3):
# rotate and translate superantigen (8 degrees rot, 3 ang trans)
pert_mover = rigid_moves.RigidBodyPerturbMover(jump_num, 8, 3)
pert_mover.apply(fa_working)
# minimize the energy
min_mover.apply(fa_working)
# score pose
print('working pose energy: ')
curr_score = scorefxn(fa_working)
print(curr_score)
# store values
if curr_score < lowest_energy:
lowest_energy = curr_score
###################################################################
# see in PyMOL
pymol = PyMOLMover()
pymol.keep_history(True)
pymol.apply(fa_starting)
pymol.apply(fa_working)
OUT = sys.argv[3]
weight_file = sys.argv[4]
from pyrosetta import *
from rosetta import *
from rosetta.protocols.rigid import *
from rosetta.core.scoring import *
from pyrosetta import PyMOLMover
from rosetta.protocols.rigid import *
import pyrosetta.rosetta.protocols.rigid as rigid_moves
from pyrosetta.rosetta.protocols.minimization_packing import MinMover
init()
pmm = PyMOLMover()
pmm.keep_history(True)
#os.system('mkdir working_dir')
working_dir = os.getcwd()
#os.system('cd working_dir')
def add_cst(pose, resi, resj, lb, up):
res_i = pose.pdb_info().pdb2pose('A', res=resi)
res_j = pose.pdb_info().pdb2pose('B', res=resj)
if res_i != 0 and res_j != 0:
atm_i = 'CA' if pose.residue(res_i).name()[0:3] == 'GLY' else 'CB'
atm_j = 'CA' if pose.residue(res_j).name()[0:3] == 'GLY' else 'CB'
def scanning(pdb_filename,
partners,
mutant_aa='A',
interface_cutoff=8.0,
output=False,
trials=1,
trial_output=''):
"""
Performs "scanning" at an interface within <pdb_filename> between
<partners> by mutating relevant residues to <mutant_aa> and repacking
residues within <pack_radius> Angstroms, further repacking all
residues within <interface_cutoff> of the interface residue, scoring
the complex and subtracting the score of a pose with the partners
separated by 500 Angstroms.
<trials> scans are performed (to average results) with summaries written
to <trial_output>_(trial#).txt.
Structures are exported to a PyMOL instance.
"""
# 1. create a pose from the desired PDB file
pose = Pose()
pose_from_file(pose, pdb_filename)
# 2. setup the docking FoldTree and other related parameters
dock_jump = 1
movable_jumps = Vector1([dock_jump])
protocols.docking.setup_foldtree(pose, partners, movable_jumps)
# 3. create ScoreFuncions for the Interface and "ddG" calculations
# the pose's Energies objects MUST be updated for the Interface object to
# work normally
scorefxn = get_fa_scorefxn() # create_score_function('standard')
scorefxn(pose) # needed for proper Interface calculation
# setup a "ddG" ScoreFunction, custom weights
ddG_scorefxn = ScoreFunction()
ddG_scorefxn.set_weight(core.scoring.fa_atr, 0.44)
ddG_scorefxn.set_weight(core.scoring.fa_rep, 0.07)
ddG_scorefxn.set_weight(core.scoring.fa_sol, 1.0)
ddG_scorefxn.set_weight(core.scoring.hbond_bb_sc, 0.5)
ddG_scorefxn.set_weight(core.scoring.hbond_sc, 1.0)
# 4. create an Interface object for the pose
interface = Interface(dock_jump)
interface.distance(interface_cutoff)
interface.calculate(pose)
# 5. create a PyMOLMover for sending output to PyMOL (optional)
pymover = PyMOLMover()
pymover.keep_history(True) # for multiple trajectories
pymover.apply(pose)
pymover.send_energy(pose)
# 6. perform scanning trials
# the large number of packing operations introduces a lot of variability,
# for best results, perform several trials and average the results,
# these score changes are useful to QUALITATIVELY defining "hotspot"
# residues
# this script does not use a PyJobDistributor since no PDB files are output
for trial in range(trials):
# store the ddG values in a dictionary
ddG_mutants = {}
for i in range(1, pose.total_residue() + 1):
# for residues at the interface
if interface.is_interface(i) == True:
# this way you can TURN OFF output by providing False arguments
# (such as '', the default)
filename = ''
if output:
filename = pose.pdb_info().name()[:-4] + '_' +\
pose.sequence()[i-1] +\
str(pose.pdb_info().number(i)) + '->' + mutant_aa
# determine the interace score change upon mutation
ddG_mutants[i] = interface_ddG(pose, i, mutant_aa,
movable_jumps, ddG_scorefxn,
interface_cutoff, filename)
# output results
print('=' * 80)
print('Trial', str(trial + 1))
print(
'Mutants (PDB numbered)\t\"ddG\" (interaction dependent score change)'
)
residues = list(ddG_mutants.keys()
) # list(...) conversion is for python3 compatbility
residues.sort() # easier to read
display = [
pose.sequence()[i - 1] + str(pose.pdb_info().number(i)) +
mutant_aa + '\t' + str(ddG_mutants[i]) + '\n' for i in residues
]
print(''.join(display)[:-1])
print('=' * 80)
# write to file
f = open(trial_output + '_' + str(trial + 1) + '.txt', 'w')
f.writelines(display)
f.close()
#### alternate output using scanning_analysis (see below), only display
#### mutations with "deviant" score changes
print('Likely Hotspot Residues')
for hotspot in scanning_analysis(trial_output):
print(hotspot)
print('=' * 80)
