Datasets:
| 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/dpp4.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/dpp4.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 [5394,5787,1718,5391,1709,5786,4500,5163,5427,5424,5425,5423,1022,1025,4497,4495,2931,2933,2934,2927,2929,2930,2932,1743,1719,1706,4496,4498,5140,5153,5155,5156,5157,6031,5330,5159,6028,4492,4494,4544,4546] | |
| set surface_color, pcol1, surf_pocket1 | |
| set_color pcol2 = [0.278,0.333,0.702] | |
| select surf_pocket2, protein and id [4539,4544,4545,4546,5142,5140,4533,4629,4615,5130,5131,6121,4607,4610,4612,4626,4480,4481,6080,6081,6119,5133,5136,5139,5141,5143,5144,5145,5146,5149,6035,4589,4571,4588,4590,4591,4346,4189,4190,4329,4592,4595,4559,4191,4344,4611,4637] | |
| set surface_color, pcol2, surf_pocket2 | |
| set_color pcol3 = [0.443,0.361,0.902] | |
| select surf_pocket3, protein and id [5729,5865,5867,5954,5973,5941,5726,5956,5958,5960,5964,5815,5836,5837,5838,5840,5841,5843,5813,5814,5741,5977] | |
| set surface_color, pcol3, surf_pocket3 | |
| set_color pcol4 = [0.463,0.278,0.702] | |
| select surf_pocket4, protein and id [1013,2117,999,1595,1587,2105,2125,1585,1011,1000,2122,2124,1621,1624,1581,1589,1660,1262] | |
| set surface_color, pcol4, surf_pocket4 | |
| set_color pcol5 = [0.741,0.361,0.902] | |
| select surf_pocket5, protein and id [4175,4179,4183,4169,4174,4178,4165,4167,4124,4127,4102,4636,4637,3903,3907,3910,4581,4583,3915,3917,4589,4575,4585,4346,4186,4189] | |
| set surface_color, pcol5, surf_pocket5 | |
| set_color pcol6 = [0.694,0.278,0.702] | |
| select surf_pocket6, protein and id [5763,1983,2099,2100,996,6017,987,1014,6001,1999,5762,2000,1995,1997,1996,1998] | |
| set surface_color, pcol6, surf_pocket6 | |
| set_color pcol7 = [0.902,0.361,0.757] | |
| select surf_pocket7, protein and id [3762,3932,3685,3886,3950,3759,3687,3684,3951,3968] | |
| set surface_color, pcol7, surf_pocket7 | |
| set_color pcol8 = [0.702,0.278,0.475] | |
| select surf_pocket8, protein and id [1277,1273,857,1278,1282,855,926,1283,1286,839,1050,1053,835,837,938,943,1080,1083] | |
| set surface_color, pcol8, surf_pocket8 | |
| set_color pcol9 = [0.902,0.361,0.459] | |
| select surf_pocket9, protein and id [3188,3190,3229,3247,3242,3246,2843,3084,3083,3265,3089,3264,2848,2850,2852,2832] | |
| set surface_color, pcol9, surf_pocket9 | |
| set_color pcol10 = [0.702,0.318,0.278] | |
| select surf_pocket10, protein and id [2865,2870,2876,2860,2867,2869,2883,2854,2892,2909,3090,3095,3089,3118,4807,3088] | |
| set surface_color, pcol10, surf_pocket10 | |
| set_color pcol11 = [0.902,0.561,0.361] | |
| select surf_pocket11, protein and id [3174,3176,3179,3036,3177,3586,3585,3001,3588,3059,3615] | |
| set surface_color, pcol11, surf_pocket11 | |
| set_color pcol12 = [0.702,0.553,0.278] | |
| select surf_pocket12, protein and id [1875,1566,1888,2234,1542,1544,1535,1540,1546,1565,2230,2232,2335,2336,2324,2337] | |
| set surface_color, pcol12, surf_pocket12 | |
| set_color pcol13 = [0.902,0.859,0.361] | |
| select surf_pocket13, protein and id [6080,6081,6119,6121,6035,5145,5149] | |
| set surface_color, pcol13, surf_pocket13 | |
| deselect | |
| orient | |