from pymol import cmd,stored set depth_cue, 1 set fog_start, 0.4 set_color b_col, [36,36,85] set_color t_col, [10,10,10] set bg_rgb_bottom, b_col set bg_rgb_top, t_col set bg_gradient set spec_power = 200 set spec_refl = 0 load "data/f10a.pdb", protein create ligands, protein and organic select xlig, protein and organic delete xlig hide everything, all color white, elem c color bluewhite, protein #show_as cartoon, protein show surface, protein #set transparency, 0.15 show sticks, ligands set stick_color, magenta # SAS points load "data/f10a.pdb_points.pdb.gz", points hide nonbonded, points show nb_spheres, points set sphere_scale, 0.2, points cmd.spectrum("b", "green_red", selection="points", minimum=0, maximum=0.7) stored.list=[] cmd.iterate("(resn STP)","stored.list.append(resi)") # read info about residues STP lastSTP=stored.list[-1] # get the index of the last residue hide lines, resn STP cmd.select("rest", "resn STP and resi 0") for my_index in range(1,int(lastSTP)+1): cmd.select("pocket"+str(my_index), "resn STP and resi "+str(my_index)) for my_index in range(1,int(lastSTP)+1): cmd.show("spheres","pocket"+str(my_index)) for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_scale","0.4","pocket"+str(my_index)) for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_transparency","0.1","pocket"+str(my_index)) set_color pcol1 = [0.361,0.576,0.902] select surf_pocket1, protein and id [2781,2785,3042,3045,3563,3018,3167,3171,3028,3015,3031,3026,3032,2782] set surface_color, pcol1, surf_pocket1 set_color pcol2 = [0.702,0.278,0.533] select surf_pocket2, protein and id [2760,2762,2769,2723,2729,2730,1023,1106,2732,2735,1024,1027,1031] set surface_color, pcol2, surf_pocket2 deselect orient