JNK inhibitors grid mode example (2P33, 3FV8)

JNK inhibitors grid mode example (2P33, 3FV8)

In [1]: from credopymol import *
 
# Fetch Both Structures from the database and load into PyMOL
In [2]: s1 = StructureAdaptor().fetchByPDB('2P33')
In [3]: s1.load()
In [4]: s2 = StructureAdaptor().fetchByPDB('3fv8')
In [5]: s2.load()
 
# Align both chains with the PyMOL super command
In [6]: s1.Chains[0].align(s2.Chains[0]) 
 
# Show contacts
In [7]: l1 = s1.Ligands[0]
In [8]: l1.showContacts()
In [9]: l2 = s2.Ligands[0]
In [10]: l2.showContacts()
 
# Change to grid mode
In [11]: pymol.set('grid_mode',1)