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cheapvs_llm

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1 Parent(s): c3d3296

add data

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  1. .gitattributes +2 -0
  2. 20_targets/classification_list.csv +3 -0
  3. 20_targets/crystal_ligand/ACES_8dt5.pdb +42 -0
  4. 20_targets/crystal_ligand/ACE_1uze.pdb +52 -0
  5. 20_targets/crystal_ligand/ADRB2_4ldo.pdb +28 -0
  6. 20_targets/crystal_ligand/AOFB_2c66.pdb +30 -0
  7. 20_targets/crystal_ligand/BCL2_6o0k.pdb +246 -0
  8. 20_targets/crystal_ligand/CAH2_5gmm.pdb +102 -0
  9. 20_targets/crystal_ligand/CLTR1_6rz5.pdb +125 -0
  10. 20_targets/crystal_ligand/DHPS_5u14.pdb +50 -0
  11. 20_targets/crystal_ligand/DPP4_5y7k.pdb +110 -0
  12. 20_targets/crystal_ligand/DYR_2w3a.pdb +65 -0
  13. 20_targets/crystal_ligand/HDAC1_8voj.pdb +69 -0
  14. 20_targets/crystal_ligand/HMDH_1hwk.pdb +84 -0
  15. 20_targets/crystal_ligand/PARP1_8hlr.pdb +70 -0
  16. 20_targets/crystal_ligand/PBPA_3udi.pdb +48 -0
  17. 20_targets/crystal_ligand/PDE4A_3tvx.pdb +42 -0
  18. 20_targets/crystal_ligand/PPARA_7bpz.pdb +90 -0
  19. 20_targets/crystal_ligand/PPARG_5ugm.pdb +66 -0
  20. 20_targets/crystal_ligand/SC6A4_6awp.pdb +46 -0
  21. 20_targets/crystal_ligand/SRC_4mxo.pdb +74 -0
  22. 20_targets/docked/PDE4A_docked.txt +3 -0
  23. 20_targets/drugs_filtered/ACES_HUMAN.csv +3 -0
  24. 20_targets/drugs_filtered/ACE_HUMAN.csv +3 -0
  25. 20_targets/drugs_filtered/ADRB2_HUMAN.csv +3 -0
  26. 20_targets/drugs_filtered/AOFB_HUMAN.csv +3 -0
  27. 20_targets/drugs_filtered/BCL2_HUMAN.csv +3 -0
  28. 20_targets/drugs_filtered/CAH2_HUMAN.csv +3 -0
  29. 20_targets/drugs_filtered/CLTR1_HUMAN.csv +3 -0
  30. 20_targets/drugs_filtered/DHPS_ECOLI.csv +3 -0
  31. 20_targets/drugs_filtered/DPP4_HUMAN.csv +3 -0
  32. 20_targets/drugs_filtered/DRD2_HUMAN.csv +3 -0
  33. 20_targets/drugs_filtered/DYR_HUMAN.csv +3 -0
  34. 20_targets/drugs_filtered/EGFR_HUMAN.csv +3 -0
  35. 20_targets/drugs_filtered/HDAC1_HUMAN.csv +3 -0
  36. 20_targets/drugs_filtered/HMDH_HUMAN.csv +3 -0
  37. 20_targets/drugs_filtered/PARP1_HUMAN.csv +3 -0
  38. 20_targets/drugs_filtered/PBPA_ECOLI.csv +3 -0
  39. 20_targets/drugs_filtered/PDE4A_HUMAN.csv +3 -0
  40. 20_targets/drugs_filtered/PPARA_HUMAN.csv +3 -0
  41. 20_targets/drugs_filtered/PPARG_HUMAN.csv +3 -0
  42. 20_targets/drugs_filtered/SC6A4_HUMAN.csv +3 -0
  43. 20_targets/drugs_filtered/SRC_HUMAN.csv +3 -0
  44. 20_targets/proteins/ACES_8dt5.pdb +0 -0
  45. 20_targets/proteins/ACE_1uze.pdb +0 -0
  46. 20_targets/proteins/ADRB2_4ldo.pdb +0 -0
  47. 20_targets/proteins/AOFB_2c66.pdb +0 -0
  48. 20_targets/proteins/BCL2_6o0k.pdb +0 -0
  49. 20_targets/proteins/CAH2_5gmm.pdb +0 -0
  50. 20_targets/proteins/CLTR1_6rz5.pdb +0 -0
.gitattributes CHANGED
@@ -57,3 +57,5 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
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  *.mp4 filter=lfs diff=lfs merge=lfs -text
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  *.webm filter=lfs diff=lfs merge=lfs -text
 
 
 
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  # Video files - compressed
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  *.mp4 filter=lfs diff=lfs merge=lfs -text
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  *.webm filter=lfs diff=lfs merge=lfs -text
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+ *.txt filter=lfs diff=lfs merge=lfs -text
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+ *.csv filter=lfs diff=lfs merge=lfs -text
20_targets/classification_list.csv ADDED
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20_targets/crystal_ligand/ACES_8dt5.pdb ADDED
@@ -0,0 +1,42 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CRYST1 124.700 124.700 129.186 90.00 90.00 120.00 P 31 1
2
+ HETATM 1 CAD LND A 606 66.550 148.372 9.863 1.00 82.98 C
3
+ HETATM 2 CAE LND A 606 68.736 145.636 10.557 1.00 82.13 C
4
+ HETATM 3 CAF LND A 606 62.412 148.603 4.495 1.00 94.54 C
5
+ HETATM 4 CAG LND A 606 62.066 146.265 4.862 1.00 86.10 C
6
+ HETATM 5 CAH LND A 606 68.100 145.131 9.454 1.00 85.76 C
7
+ HETATM 6 CAI LND A 606 63.360 148.582 5.485 1.00 90.91 C
8
+ HETATM 7 CAJ LND A 606 63.025 146.299 5.842 1.00 81.74 C
9
+ HETATM 8 CAK LND A 606 64.920 146.125 7.871 1.00 68.62 C
10
+ HETATM 9 CAL LND A 606 66.401 145.737 7.857 1.00 77.44 C
11
+ HETATM 10 CAM LND A 606 64.684 147.471 7.199 1.00 93.56 C
12
+ HETATM 11 CAP LND A 606 60.707 147.455 3.083 1.00103.36 C
13
+ HETATM 12 CAQ LND A 606 61.746 147.427 4.168 1.00 98.14 C
14
+ HETATM 13 CAR LND A 606 67.321 147.143 9.919 1.00 77.48 C
15
+ HETATM 14 NAA LND A 606 60.012 146.335 2.904 1.00 94.35 N
16
+ HETATM 15 NAN LND A 606 66.721 149.229 8.927 1.00 87.59 N
17
+ HETATM 16 NAO LND A 606 68.247 146.883 10.841 1.00 78.91 N
18
+ HETATM 17 NAS LND A 606 67.194 146.080 9.045 1.00 85.79 N
19
+ HETATM 18 NAT LND A 606 63.651 147.445 6.138 1.00 95.72 N
20
+ HETATM 19 OAB LND A 606 60.537 148.478 2.422 1.00116.35 O
21
+ HETATM 20 OAC LND A 606 65.916 150.362 8.994 1.00 96.12 O
22
+ CONECT 1 15 13
23
+ CONECT 2 16 5
24
+ CONECT 3 12 6
25
+ CONECT 4 7 12
26
+ CONECT 5 2 17
27
+ CONECT 6 3 18
28
+ CONECT 7 4 18
29
+ CONECT 8 9 10
30
+ CONECT 9 8 17
31
+ CONECT 10 8 18
32
+ CONECT 11 14 19 12
33
+ CONECT 12 3 4 11
34
+ CONECT 13 1 16 17
35
+ CONECT 14 11
36
+ CONECT 15 1 20
37
+ CONECT 16 2 13
38
+ CONECT 17 9 5 13
39
+ CONECT 18 6 7 10
40
+ CONECT 19 11
41
+ CONECT 20 15
42
+ END
20_targets/crystal_ligand/ACE_1uze.pdb ADDED
@@ -0,0 +1,52 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CRYST1 56.720 85.350 133.730 90.00 90.00 90.00 P 21 21 21 1
2
+ HETATM 1 C1 EAL A3002 41.415 34.391 44.676 1.00 15.43 C
3
+ HETATM 2 N1 EAL A3002 41.771 34.472 47.118 1.00 18.78 N
4
+ HETATM 3 O1 EAL A3002 40.192 34.094 44.927 1.00 15.90 O
5
+ HETATM 4 C2 EAL A3002 42.492 34.196 45.813 1.00 16.93 C
6
+ HETATM 5 N2 EAL A3002 41.757 34.874 43.435 1.00 16.69 N
7
+ HETATM 6 O2 EAL A3002 43.285 36.522 48.186 1.00 16.58 O
8
+ HETATM 7 C3 EAL A3002 42.207 36.664 47.530 1.00 15.55 C
9
+ HETATM 8 O3 EAL A3002 41.988 37.694 46.909 1.00 14.72 O
10
+ HETATM 9 C4 EAL A3002 41.198 35.509 47.485 1.00 17.78 C
11
+ HETATM 10 O4 EAL A3002 38.804 33.684 41.705 1.00 15.11 O
12
+ HETATM 11 C5 EAL A3002 40.684 35.023 42.363 1.00 15.29 C
13
+ HETATM 12 O5 EAL A3002 40.674 32.586 42.127 1.00 16.80 O
14
+ HETATM 13 C6 EAL A3002 41.509 35.588 41.179 1.00 17.19 C
15
+ HETATM 14 C7 EAL A3002 42.821 35.728 41.557 1.00 17.58 C
16
+ HETATM 15 C8 EAL A3002 43.094 35.308 42.933 1.00 16.28 C
17
+ HETATM 16 C9 EAL A3002 40.041 33.603 42.040 1.00 16.95 C
18
+ HETATM 17 C10 EAL A3002 43.074 32.775 45.712 1.00 16.00 C
19
+ HETATM 18 C14 EAL A3002 40.506 35.772 48.779 1.00 20.36 C
20
+ HETATM 19 C15 EAL A3002 39.303 36.665 49.029 1.00 19.68 C
21
+ HETATM 20 C16 EAL A3002 38.747 36.791 50.411 1.00 18.34 C
22
+ HETATM 21 C17 EAL A3002 38.524 35.600 51.257 1.00 17.95 C
23
+ HETATM 22 C18 EAL A3002 37.971 35.745 52.595 1.00 20.83 C
24
+ HETATM 23 C19 EAL A3002 37.630 37.081 53.111 1.00 19.91 C
25
+ HETATM 24 C20 EAL A3002 37.850 38.274 52.274 1.00 19.49 C
26
+ HETATM 25 C21 EAL A3002 38.407 38.130 50.926 1.00 18.26 C
27
+ CONECT 1 4 3 5
28
+ CONECT 2 9 4
29
+ CONECT 3 1
30
+ CONECT 4 1 2 17
31
+ CONECT 5 1 11 15
32
+ CONECT 6 7
33
+ CONECT 7 6 8 9
34
+ CONECT 8 7
35
+ CONECT 9 2 7 18
36
+ CONECT 10 16
37
+ CONECT 11 5 13 16
38
+ CONECT 12 16
39
+ CONECT 13 11 14
40
+ CONECT 14 13 15
41
+ CONECT 15 5 14
42
+ CONECT 16 10 11 12
43
+ CONECT 17 4
44
+ CONECT 18 9 19
45
+ CONECT 19 18 20
46
+ CONECT 20 19 21 25
47
+ CONECT 21 20 22
48
+ CONECT 22 21 23
49
+ CONECT 23 22 24
50
+ CONECT 24 23 25
51
+ CONECT 25 20 24
52
+ END
20_targets/crystal_ligand/ADRB2_4ldo.pdb ADDED
@@ -0,0 +1,28 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CRYST1 49.670 66.480 303.100 90.00 90.00 90.00 P 21 21 21 1
2
+ HETATM 1 C1 ALE A1402 -1.597 -12.703 -48.312 1.00 82.90 C
3
+ HETATM 2 N1 ALE A1402 -4.479 -12.665 -50.609 1.00102.87 N
4
+ HETATM 3 O1 ALE A1402 1.969 -12.561 -49.142 1.00 91.95 O
5
+ HETATM 4 C2 ALE A1402 -0.421 -12.868 -49.038 1.00 92.28 C
6
+ HETATM 5 O2 ALE A1402 2.029 -11.448 -46.775 1.00 89.58 O
7
+ HETATM 6 C3 ALE A1402 0.781 -12.434 -48.492 1.00 95.92 C
8
+ HETATM 7 O3 ALE A1402 -3.829 -13.119 -47.854 1.00 73.05 O
9
+ HETATM 8 C4 ALE A1402 0.812 -11.844 -47.237 1.00 92.28 C
10
+ HETATM 9 C5 ALE A1402 -0.358 -11.677 -46.506 1.00 86.87 C
11
+ HETATM 10 C6 ALE A1402 -1.563 -12.110 -47.052 1.00 82.92 C
12
+ HETATM 11 C7 ALE A1402 -2.805 -13.135 -48.853 1.00 82.45 C
13
+ HETATM 12 C8 ALE A1402 -3.207 -12.227 -50.017 1.00 96.53 C
14
+ HETATM 13 C9 ALE A1402 -4.834 -11.777 -51.725 1.00107.66 C
15
+ CONECT 1 4 10 11
16
+ CONECT 2 12 13
17
+ CONECT 3 6
18
+ CONECT 4 1 6
19
+ CONECT 5 8
20
+ CONECT 6 4 3 8
21
+ CONECT 7 11
22
+ CONECT 8 6 5 9
23
+ CONECT 9 8 10
24
+ CONECT 10 1 9
25
+ CONECT 11 1 7 12
26
+ CONECT 12 2 11
27
+ CONECT 13 2
28
+ END
20_targets/crystal_ligand/AOFB_2c66.pdb ADDED
@@ -0,0 +1,30 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CRYST1 132.484 223.219 86.273 90.00 90.00 90.00 C 2 2 2 1
2
+ HETATM 1 C1 RM2 A1503 53.180 155.997 25.376 1.00 22.64 C
3
+ HETATM 2 C2 RM2 A1503 52.686 156.478 26.749 1.00 22.71 C
4
+ HETATM 3 C3 RM2 A1503 52.223 155.205 27.461 1.00 24.78 C
5
+ HETATM 4 C4 RM2 A1503 51.690 155.094 28.706 1.00 25.42 C
6
+ HETATM 5 O4 RM2 A1503 51.507 156.146 29.537 1.00 26.73 O
7
+ HETATM 6 C5 RM2 A1503 51.323 153.869 29.150 1.00 24.84 C
8
+ HETATM 7 C6 RM2 A1503 51.470 152.794 28.376 1.00 24.27 C
9
+ HETATM 8 C7 RM2 A1503 51.986 152.928 27.136 1.00 24.60 C
10
+ HETATM 9 C8 RM2 A1503 52.382 154.129 26.695 1.00 24.80 C
11
+ HETATM 10 C9 RM2 A1503 52.921 154.476 25.317 1.00 24.96 C
12
+ HETATM 11 N10 RM2 A1503 54.028 153.728 24.687 1.00 24.58 N
13
+ HETATM 12 C11 RM2 A1503 53.789 153.064 23.630 1.00 20.55 C
14
+ HETATM 13 C12 RM2 A1503 54.827 152.305 22.948 1.00 21.60 C
15
+ HETATM 14 C13 RM2 A1503 54.701 151.360 22.000 1.00 21.86 C
16
+ CONECT 1 2 10
17
+ CONECT 2 1 3
18
+ CONECT 3 2 4 9
19
+ CONECT 4 3 5 6
20
+ CONECT 5 4
21
+ CONECT 6 4 7
22
+ CONECT 7 6 8
23
+ CONECT 8 7 9
24
+ CONECT 9 3 8 10
25
+ CONECT 10 1 9 11
26
+ CONECT 11 10 12
27
+ CONECT 12 11 13
28
+ CONECT 13 12 14
29
+ CONECT 14 13
30
+ END
20_targets/crystal_ligand/BCL2_6o0k.pdb ADDED
@@ -0,0 +1,246 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CRYST1 33.725 48.506 87.316 90.00 90.00 90.00 P 21 21 21 1
2
+ HETATM 1 N ALBM A 301 -15.744 3.650 -15.461 0.61 14.95 N
3
+ HETATM 2 N BLBM A 301 -15.702 3.573 -15.579 0.39 14.85 N
4
+ HETATM 3 C ALBM A 301 -12.377 6.743 -20.249 0.61 25.87 C
5
+ HETATM 4 C BLBM A 301 -12.093 6.910 -20.002 0.39 22.84 C
6
+ HETATM 5 O ALBM A 301 -18.833 3.961 -6.668 0.61 17.31 O
7
+ HETATM 6 O BLBM A 301 -18.404 6.400 -7.293 0.39 13.30 O
8
+ HETATM 7 CL ALBM A 301 -9.620 -0.707 -15.950 0.61 24.14 CL
9
+ HETATM 8 CL BLBM A 301 -9.616 -0.781 -16.149 0.39 14.90 CL
10
+ HETATM 9 C1 ALBM A 301 -13.032 6.096 -19.029 0.61 18.51 C
11
+ HETATM 10 C1 BLBM A 301 -12.946 5.773 -19.434 0.39 20.72 C
12
+ HETATM 11 N1 ALBM A 301 -16.299 3.956 -12.630 0.61 13.88 N
13
+ HETATM 12 N1 BLBM A 301 -16.189 3.767 -12.740 0.39 13.19 N
14
+ HETATM 13 O1 ALBM A 301 -18.660 5.865 -4.468 0.61 12.54 O
15
+ HETATM 14 O1 BLBM A 301 -18.814 4.900 -4.655 0.39 15.49 O
16
+ HETATM 15 C2 ALBM A 301 -14.451 5.636 -19.379 0.61 21.85 C
17
+ HETATM 16 C2 BLBM A 301 -14.206 6.338 -18.770 0.39 21.51 C
18
+ HETATM 17 N2 ALBM A 301 -17.170 5.496 -6.444 0.61 14.68 N
19
+ HETATM 18 N2 BLBM A 301 -17.231 4.569 -6.527 0.39 15.05 N
20
+ HETATM 19 O2 ALBM A 301 -16.251 6.423 -4.400 0.61 14.51 O
21
+ HETATM 20 O2 BLBM A 301 -16.544 5.893 -4.494 0.39 15.29 O
22
+ HETATM 21 C3 ALBM A 301 -15.181 5.084 -18.163 0.61 21.67 C
23
+ HETATM 22 C3 BLBM A 301 -15.035 5.298 -18.009 0.39 21.09 C
24
+ HETATM 23 N3 ALBM A 301 -15.932 -0.024 -3.108 0.61 15.98 N
25
+ HETATM 24 N3 BLBM A 301 -15.515 -0.379 -2.934 0.39 15.31 N
26
+ HETATM 25 O3 ALBM A 301 -15.061 -4.812 -1.733 0.61 35.77 O
27
+ HETATM 26 O3 BLBM A 301 -15.004 -5.092 -1.522 0.39 35.93 O
28
+ HETATM 27 C4 ALBM A 301 -14.324 4.038 -17.495 0.61 17.66 C
29
+ HETATM 28 C4 BLBM A 301 -14.278 4.105 -17.486 0.39 17.65 C
30
+ HETATM 29 N4 ALBM A 301 -13.869 1.997 -3.491 0.61 13.67 N
31
+ HETATM 30 N4 BLBM A 301 -13.638 1.808 -3.319 0.39 12.88 N
32
+ HETATM 31 O4 ALBM A 301 -13.510 0.888 -3.144 0.61 15.39 O
33
+ HETATM 32 O4 BLBM A 301 -13.183 0.745 -2.903 0.39 12.48 O
34
+ HETATM 33 C5 ALBM A 301 -12.985 3.894 -17.766 0.61 17.48 C
35
+ HETATM 34 C5 BLBM A 301 -12.939 3.948 -17.684 0.39 17.35 C
36
+ HETATM 35 N5 ALBM A 301 -17.678 -0.943 -7.043 0.61 12.17 N
37
+ HETATM 36 N5 BLBM A 301 -17.752 -0.578 -7.187 0.39 12.08 N
38
+ HETATM 37 O5 ALBM A 301 -13.085 2.926 -3.666 0.61 14.63 O1-
39
+ HETATM 38 O5 BLBM A 301 -12.944 2.789 -3.556 0.39 13.53 O1-
40
+ HETATM 39 C6 ALBM A 301 -12.220 4.870 -18.604 0.61 16.31 C
41
+ HETATM 40 C6 BLBM A 301 -12.142 5.005 -18.381 0.39 16.96 C
42
+ HETATM 41 N6 ALBM A 301 -15.525 -1.583 -6.106 0.61 14.26 N
43
+ HETATM 42 N6 BLBM A 301 -15.618 -1.408 -6.355 0.39 12.32 N
44
+ HETATM 43 O6 ALBM A 301 -18.411 2.202 -8.721 0.61 10.20 O
45
+ HETATM 44 O6 BLBM A 301 -18.405 2.731 -8.583 0.39 10.54 O
46
+ HETATM 45 C7 ALBM A 301 -12.176 2.749 -17.301 0.61 14.42 C
47
+ HETATM 46 C7 BLBM A 301 -12.162 2.758 -17.276 0.39 14.78 C
48
+ HETATM 47 C8 ALBM A 301 -11.499 2.799 -16.084 0.61 15.30 C
49
+ HETATM 48 C8 BLBM A 301 -11.472 2.744 -16.066 0.39 14.46 C
50
+ HETATM 49 C9 ALBM A 301 -10.710 1.751 -15.672 0.61 12.57 C
51
+ HETATM 50 C9 BLBM A 301 -10.695 1.661 -15.718 0.39 14.13 C
52
+ HETATM 51 C10ALBM A 301 -10.578 0.631 -16.479 0.61 16.38 C
53
+ HETATM 52 C10BLBM A 301 -10.595 0.579 -16.577 0.39 16.34 C
54
+ HETATM 53 C11ALBM A 301 -11.257 0.563 -17.688 0.61 14.69 C
55
+ HETATM 54 C11BLBM A 301 -11.296 0.577 -17.770 0.39 14.83 C
56
+ HETATM 55 C12ALBM A 301 -12.068 1.601 -18.086 0.61 15.00 C
57
+ HETATM 56 C12BLBM A 301 -12.085 1.652 -18.114 0.39 15.06 C
58
+ HETATM 57 C13ALBM A 301 -15.016 3.049 -16.596 0.61 16.17 C
59
+ HETATM 58 C13BLBM A 301 -15.058 3.027 -16.784 0.39 15.54 C
60
+ HETATM 59 C14ALBM A 301 -14.826 4.386 -14.562 0.61 13.99 C
61
+ HETATM 60 C14BLBM A 301 -14.715 4.168 -14.663 0.39 14.70 C
62
+ HETATM 61 C15ALBM A 301 -15.567 4.997 -13.367 0.61 14.75 C
63
+ HETATM 62 C15BLBM A 301 -15.402 4.779 -13.456 0.39 14.67 C
64
+ HETATM 63 C16ALBM A 301 -17.193 3.210 -13.518 0.61 10.05 C
65
+ HETATM 64 C16BLBM A 301 -17.144 3.110 -13.637 0.39 11.55 C
66
+ HETATM 65 C17ALBM A 301 -16.415 2.594 -14.667 0.61 13.98 C
67
+ HETATM 66 C17BLBM A 301 -16.427 2.518 -14.839 0.39 13.77 C
68
+ HETATM 67 C18ALBM A 301 -16.706 4.120 -11.318 0.61 10.37 C
69
+ HETATM 68 C18BLBM A 301 -16.676 4.166 -11.511 0.39 11.11 C
70
+ HETATM 69 C19ALBM A 301 -17.374 3.104 -10.661 0.61 9.57 C
71
+ HETATM 70 C19BLBM A 301 -17.329 3.263 -10.678 0.39 8.90 C
72
+ HETATM 71 C20ALBM A 301 -17.768 3.250 -9.353 0.61 9.64 C
73
+ HETATM 72 C20BLBM A 301 -17.739 3.631 -9.416 0.39 9.18 C
74
+ HETATM 73 C21ALBM A 301 -17.503 4.407 -8.620 0.61 11.22 C
75
+ HETATM 74 C21BLBM A 301 -17.495 4.914 -8.928 0.39 12.55 C
76
+ HETATM 75 C22ALBM A 301 -16.797 5.423 -9.278 0.61 10.69 C
77
+ HETATM 76 C22BLBM A 301 -16.852 5.815 -9.769 0.39 10.13 C
78
+ HETATM 77 C23ALBM A 301 -16.412 5.288 -10.599 0.61 12.48 C
79
+ HETATM 78 C23BLBM A 301 -16.453 5.461 -11.041 0.39 13.74 C
80
+ HETATM 79 C24ALBM A 301 -17.906 4.594 -7.187 0.61 14.08 C
81
+ HETATM 80 C24BLBM A 301 -17.770 5.367 -7.532 0.39 15.31 C
82
+ HETATM 81 C25ALBM A 301 -16.930 3.891 -4.309 0.61 10.27 C
83
+ HETATM 82 C25BLBM A 301 -16.870 3.323 -4.184 0.39 11.27 C
84
+ HETATM 83 C26ALBM A 301 -15.600 3.560 -4.052 0.61 9.72 C
85
+ HETATM 84 C26BLBM A 301 -15.522 3.161 -3.915 0.39 9.82 C
86
+ HETATM 85 C27ALBM A 301 -15.290 2.265 -3.678 0.61 8.50 C
87
+ HETATM 86 C27BLBM A 301 -15.079 1.928 -3.505 0.39 11.05 C
88
+ HETATM 87 C28ALBM A 301 -16.272 1.248 -3.534 0.61 13.78 C
89
+ HETATM 88 C28BLBM A 301 -15.954 0.831 -3.325 0.39 13.28 C
90
+ HETATM 89 C29ALBM A 301 -17.597 1.627 -3.827 0.61 12.23 C
91
+ HETATM 90 C29BLBM A 301 -17.308 1.059 -3.585 0.39 12.11 C
92
+ HETATM 91 C30ALBM A 301 -17.925 2.938 -4.187 0.61 13.18 C
93
+ HETATM 92 C30BLBM A 301 -17.769 2.293 -4.005 0.39 11.89 C
94
+ HETATM 93 C31ALBM A 301 -16.871 -1.130 -2.975 0.61 19.97 C
95
+ HETATM 94 C31BLBM A 301 -16.550 -1.398 -2.848 0.39 23.42 C
96
+ HETATM 95 C32ALBM A 301 -16.274 -2.217 -2.092 0.61 26.65 C
97
+ HETATM 96 C32BLBM A 301 -16.062 -2.448 -1.878 0.39 28.43 C
98
+ HETATM 97 C33ALBM A 301 -17.056 -3.520 -2.213 0.61 30.48 C
99
+ HETATM 98 C33BLBM A 301 -16.935 -3.693 -1.950 0.39 32.09 C
100
+ HETATM 99 C34ALBM A 301 -16.414 -4.586 -1.351 0.61 34.09 C
101
+ HETATM 100 C34BLBM A 301 -16.326 -4.773 -1.091 0.39 33.50 C
102
+ HETATM 101 C35ALBM A 301 -14.299 -3.618 -1.540 0.61 34.45 C
103
+ HETATM 102 C35BLBM A 301 -14.159 -3.954 -1.392 0.39 34.79 C
104
+ HETATM 103 C36ALBM A 301 -14.820 -2.499 -2.411 0.61 31.14 C
105
+ HETATM 104 C36BLBM A 301 -14.642 -2.820 -2.261 0.39 32.70 C
106
+ HETATM 105 C37ALBM A 301 -17.698 1.241 -8.034 0.61 10.68 C
107
+ HETATM 106 C37BLBM A 301 -17.688 1.673 -8.015 0.39 10.50 C
108
+ HETATM 107 C38ALBM A 301 -18.310 0.057 -7.672 0.61 12.33 C
109
+ HETATM 108 C38BLBM A 301 -18.347 0.486 -7.736 0.39 10.09 C
110
+ HETATM 109 C39ALBM A 301 -16.385 -0.706 -6.699 0.61 14.07 C
111
+ HETATM 110 C39BLBM A 301 -16.442 -0.451 -6.878 0.39 13.32 C
112
+ HETATM 111 C40ALBM A 301 -15.690 0.485 -6.997 0.61 9.74 C
113
+ HETATM 112 C40BLBM A 301 -15.683 0.716 -7.109 0.39 10.31 C
114
+ HETATM 113 C41ALBM A 301 -16.360 1.475 -7.708 0.61 11.04 C
115
+ HETATM 114 C41BLBM A 301 -16.333 1.796 -7.711 0.39 9.56 C
116
+ HETATM 115 C42ALBM A 301 -14.325 0.282 -6.522 0.61 11.05 C
117
+ HETATM 116 C42BLBM A 301 -14.334 0.416 -6.678 0.39 10.58 C
118
+ HETATM 117 C43ALBM A 301 -14.280 -0.975 -6.005 0.61 10.83 C
119
+ HETATM 118 C43BLBM A 301 -14.348 -0.874 -6.237 0.39 11.81 C
120
+ HETATM 119 C44ALBM A 301 -13.073 7.104 -17.884 0.61 13.59 C
121
+ HETATM 120 C44BLBM A 301 -13.344 4.830 -20.570 0.39 25.22 C
122
+ HETATM 121 S ALBM A 301 -17.296 5.555 -4.845 0.61 14.72 S
123
+ HETATM 122 S BLBM A 301 -17.401 4.822 -4.904 0.39 10.62 S
124
+ CONECT 1 57 59 65
125
+ CONECT 2 58 60 66
126
+ CONECT 3 9
127
+ CONECT 4 10
128
+ CONECT 5 79
129
+ CONECT 6 80
130
+ CONECT 7 51
131
+ CONECT 8 52
132
+ CONECT 9 3 15 39 119
133
+ CONECT 10 4 16 40 120
134
+ CONECT 11 61 63 67
135
+ CONECT 12 62 64 68
136
+ CONECT 13 121
137
+ CONECT 14 122
138
+ CONECT 15 9 21
139
+ CONECT 16 10 22
140
+ CONECT 17 121 79
141
+ CONECT 18 122 80
142
+ CONECT 19 121
143
+ CONECT 20 122
144
+ CONECT 21 15 27
145
+ CONECT 22 16 28
146
+ CONECT 23 87 93
147
+ CONECT 24 88 94
148
+ CONECT 25 99 101
149
+ CONECT 26 100 102
150
+ CONECT 27 21 33 57
151
+ CONECT 28 22 34 58
152
+ CONECT 29 31 37 85
153
+ CONECT 30 32 38 86
154
+ CONECT 31 29
155
+ CONECT 32 30
156
+ CONECT 33 27 39 45
157
+ CONECT 34 28 40 46
158
+ CONECT 35 107 109
159
+ CONECT 36 108 110
160
+ CONECT 37 29
161
+ CONECT 38 30
162
+ CONECT 39 9 33
163
+ CONECT 40 10 34
164
+ CONECT 41 109 117
165
+ CONECT 42 110 118
166
+ CONECT 43 71 105
167
+ CONECT 44 72 106
168
+ CONECT 45 33 47 55
169
+ CONECT 46 34 48 56
170
+ CONECT 47 45 49
171
+ CONECT 48 46 50
172
+ CONECT 49 47 51
173
+ CONECT 50 48 52
174
+ CONECT 51 7 49 53
175
+ CONECT 52 8 50 54
176
+ CONECT 53 51 55
177
+ CONECT 54 52 56
178
+ CONECT 55 53 45
179
+ CONECT 56 54 46
180
+ CONECT 57 1 27
181
+ CONECT 58 2 28
182
+ CONECT 59 1 61
183
+ CONECT 60 2 62
184
+ CONECT 61 59 11
185
+ CONECT 62 60 12
186
+ CONECT 63 11 65
187
+ CONECT 64 12 66
188
+ CONECT 65 63 1
189
+ CONECT 66 64 2
190
+ CONECT 67 11 69 77
191
+ CONECT 68 12 70 78
192
+ CONECT 69 67 71
193
+ CONECT 70 68 72
194
+ CONECT 71 69 43 73
195
+ CONECT 72 70 44 74
196
+ CONECT 73 71 75 79
197
+ CONECT 74 72 76 80
198
+ CONECT 75 73 77
199
+ CONECT 76 74 78
200
+ CONECT 77 75 67
201
+ CONECT 78 76 68
202
+ CONECT 79 5 17 73
203
+ CONECT 80 6 18 74
204
+ CONECT 81 83 91 121
205
+ CONECT 82 84 92 122
206
+ CONECT 83 81 85
207
+ CONECT 84 82 86
208
+ CONECT 85 83 29 87
209
+ CONECT 86 84 30 88
210
+ CONECT 87 23 85 89
211
+ CONECT 88 24 86 90
212
+ CONECT 89 87 91
213
+ CONECT 90 88 92
214
+ CONECT 91 81 89
215
+ CONECT 92 82 90
216
+ CONECT 93 23 95
217
+ CONECT 94 24 96
218
+ CONECT 95 93 97 103
219
+ CONECT 96 94 98 104
220
+ CONECT 97 95 99
221
+ CONECT 98 96 100
222
+ CONECT 99 97 25
223
+ CONECT 100 98 26
224
+ CONECT 101 25 103
225
+ CONECT 102 26 104
226
+ CONECT 103 95 101
227
+ CONECT 104 96 102
228
+ CONECT 105 43 107 113
229
+ CONECT 106 44 108 114
230
+ CONECT 107 105 35
231
+ CONECT 108 106 36
232
+ CONECT 109 35 41 111
233
+ CONECT 110 36 42 112
234
+ CONECT 111 109 113 115
235
+ CONECT 112 110 114 116
236
+ CONECT 113 105 111
237
+ CONECT 114 106 112
238
+ CONECT 115 111 117
239
+ CONECT 116 112 118
240
+ CONECT 117 115 41
241
+ CONECT 118 116 42
242
+ CONECT 119 9
243
+ CONECT 120 10
244
+ CONECT 121 13 17 19 81
245
+ CONECT 122 14 18 20 82
246
+ END
20_targets/crystal_ligand/CAH2_5gmm.pdb ADDED
@@ -0,0 +1,102 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CRYST1 46.265 87.953 142.580 90.00 90.00 90.00 P 21 21 21 1
2
+ HETATM 1 C1 949 B 303 1.501 6.573 -47.521 1.00 24.75 C
3
+ HETATM 2 C2 949 B 303 0.312 6.303 -48.192 1.00 26.80 C
4
+ HETATM 3 C3 949 B 303 -0.238 5.035 -48.115 1.00 25.25 C
5
+ HETATM 4 C4 949 B 303 0.383 4.050 -47.352 1.00 26.88 C
6
+ HETATM 5 C5 949 B 303 1.575 4.317 -46.680 1.00 26.39 C
7
+ HETATM 6 C6 949 B 303 2.131 5.589 -46.762 1.00 27.67 C
8
+ HETATM 7 C7 949 B 303 -1.529 4.712 -48.788 1.00 27.17 C
9
+ HETATM 8 C8 949 B 303 -1.945 4.854 -50.052 1.00 28.28 C
10
+ HETATM 9 O9 949 B 303 -3.351 4.505 -50.126 1.00 33.02 O
11
+ HETATM 10 C10 949 B 303 -3.800 3.881 -48.919 1.00 30.68 C
12
+ HETATM 11 C11 949 B 303 -2.631 4.171 -48.016 1.00 29.57 C
13
+ HETATM 12 O12 949 B 303 -2.617 3.979 -46.810 1.00 27.01 O
14
+ HETATM 13 C13 949 B 303 -1.231 5.175 -51.336 1.00 27.06 C
15
+ HETATM 14 C14 949 B 303 0.075 4.774 -51.582 1.00 31.79 C
16
+ HETATM 15 C15 949 B 303 0.684 5.066 -52.809 1.00 27.26 C
17
+ HETATM 16 C16 949 B 303 -0.013 5.741 -53.809 1.00 27.17 C
18
+ HETATM 17 C17 949 B 303 -1.329 6.114 -53.568 1.00 27.59 C
19
+ HETATM 18 C18 949 B 303 -1.934 5.840 -52.342 1.00 26.74 C
20
+ HETATM 19 S19 949 B 303 0.683 6.028 -55.237 1.00 23.16 S
21
+ HETATM 20 O20 949 B 303 -0.055 7.015 -55.964 1.00 23.11 O
22
+ HETATM 21 O21 949 B 303 0.687 4.760 -55.904 1.00 24.65 O
23
+ HETATM 22 N22 949 B 303 2.205 6.473 -55.111 1.00 18.72 N
24
+ HETATM 23 C23 949 B 303 -5.100 4.486 -48.434 1.00 31.32 C
25
+ HETATM 24 C24 949 B 303 -3.911 2.376 -49.092 1.00 31.35 C
26
+ HETATM 25 F25 949 B 303 2.047 7.793 -47.605 1.00 31.17 F
27
+ HETATM 26 C1 949 B 304 3.009 10.422 -41.273 1.00 28.80 C
28
+ HETATM 27 C2 949 B 304 2.785 9.111 -41.687 1.00 22.54 C
29
+ HETATM 28 C3 949 B 304 1.498 8.679 -42.010 1.00 28.35 C
30
+ HETATM 29 C4 949 B 304 0.441 9.572 -41.917 1.00 21.83 C
31
+ HETATM 30 C5 949 B 304 0.670 10.886 -41.518 1.00 27.42 C
32
+ HETATM 31 C6 949 B 304 1.955 11.318 -41.198 1.00 24.80 C
33
+ HETATM 32 C7 949 B 304 1.280 7.244 -42.425 1.00 28.81 C
34
+ HETATM 33 C8 949 B 304 0.522 6.711 -43.398 1.00 30.91 C
35
+ HETATM 34 O9 949 B 304 0.639 5.266 -43.367 1.00 33.96 O
36
+ HETATM 35 C10 949 B 304 1.544 4.825 -42.360 1.00 32.60 C
37
+ HETATM 36 C11 949 B 304 1.922 6.136 -41.725 1.00 32.14 C
38
+ HETATM 37 O12 949 B 304 2.651 6.232 -40.746 1.00 33.18 O
39
+ HETATM 38 C13 949 B 304 -0.370 7.314 -44.452 1.00 25.66 C
40
+ HETATM 39 C14 949 B 304 -1.456 6.553 -44.891 1.00 31.56 C
41
+ HETATM 40 C15 949 B 304 -2.323 7.031 -45.875 1.00 30.27 C
42
+ HETATM 41 C16 949 B 304 -2.109 8.284 -46.432 1.00 32.33 C
43
+ HETATM 42 C17 949 B 304 -1.001 9.027 -46.014 1.00 26.41 C
44
+ HETATM 43 C18 949 B 304 -0.141 8.555 -45.024 1.00 26.98 C
45
+ HETATM 44 S19 949 B 304 -3.080 8.840 -47.586 1.00 32.67 S
46
+ HETATM 45 O20 949 B 304 -4.451 8.521 -47.320 1.00 35.81 O
47
+ HETATM 46 O21 949 B 304 -2.636 8.199 -48.800 1.00 29.83 O
48
+ HETATM 47 N22 949 B 304 -2.944 10.434 -47.786 1.00 32.02 N
49
+ HETATM 48 C23 949 B 304 0.827 3.902 -41.388 1.00 30.27 C
50
+ HETATM 49 C24 949 B 304 2.760 4.179 -43.011 1.00 33.02 C
51
+ HETATM 50 F25 949 B 304 4.256 10.836 -40.960 1.00 33.88 F
52
+ CONECT 1 6 25 2
53
+ CONECT 2 1 3
54
+ CONECT 3 2 7 4
55
+ CONECT 4 3 5
56
+ CONECT 5 4 6
57
+ CONECT 6 1 5
58
+ CONECT 7 3 8 11
59
+ CONECT 8 7 9 13
60
+ CONECT 9 8 10
61
+ CONECT 10 9 23 24 11
62
+ CONECT 11 7 10 12
63
+ CONECT 12 11
64
+ CONECT 13 8 14 18
65
+ CONECT 14 13 15
66
+ CONECT 15 14 16
67
+ CONECT 16 15 17 19
68
+ CONECT 17 16 18
69
+ CONECT 18 13 17
70
+ CONECT 19 16 20 21 22
71
+ CONECT 20 19
72
+ CONECT 21 19
73
+ CONECT 22 19
74
+ CONECT 23 10
75
+ CONECT 24 10
76
+ CONECT 25 1
77
+ CONECT 26 31 50 27
78
+ CONECT 27 26 28
79
+ CONECT 28 27 32 29
80
+ CONECT 29 28 30
81
+ CONECT 30 29 31
82
+ CONECT 31 26 30
83
+ CONECT 32 28 33 36
84
+ CONECT 33 32 34 38
85
+ CONECT 34 33 35
86
+ CONECT 35 34 48 49 36
87
+ CONECT 36 32 35 37
88
+ CONECT 37 36
89
+ CONECT 38 33 39 43
90
+ CONECT 39 38 40
91
+ CONECT 40 39 41
92
+ CONECT 41 40 42 44
93
+ CONECT 42 41 43
94
+ CONECT 43 38 42
95
+ CONECT 44 41 45 46 47
96
+ CONECT 45 44
97
+ CONECT 46 44
98
+ CONECT 47 44
99
+ CONECT 48 35
100
+ CONECT 49 35
101
+ CONECT 50 26
102
+ END
20_targets/crystal_ligand/CLTR1_6rz5.pdb ADDED
@@ -0,0 +1,125 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CRYST1 41.590 68.580 87.390 76.31 76.68 81.21 P 1 1
2
+ HETATM 1 C01 ZLK A2001 13.040 8.856 -11.732 1.00 46.84 C
3
+ ANISOU 1 C01 ZLK A2001 5818 5445 6533 178 138 -147 C
4
+ HETATM 2 O02 ZLK A2001 13.099 7.746 -12.628 1.00 50.62 O
5
+ ANISOU 2 O02 ZLK A2001 6310 5922 7001 184 195 -166 O
6
+ HETATM 3 C03 ZLK A2001 12.771 7.884 -13.993 1.00 50.92 C
7
+ ANISOU 3 C03 ZLK A2001 6347 5984 7018 159 201 -186 C
8
+ HETATM 4 C04 ZLK A2001 12.760 6.761 -14.913 1.00 54.57 C
9
+ ANISOU 4 C04 ZLK A2001 6820 6446 7465 157 262 -218 C
10
+ HETATM 5 C05 ZLK A2001 13.070 5.299 -14.453 1.00 55.39 C
11
+ ANISOU 5 C05 ZLK A2001 6949 6509 7587 187 331 -232 C
12
+ HETATM 6 C06 ZLK A2001 14.567 5.155 -14.309 1.00 59.41 C
13
+ ANISOU 6 C06 ZLK A2001 7437 7028 8109 226 347 -181 C
14
+ HETATM 7 C07 ZLK A2001 15.486 4.989 -15.340 1.00 61.72 C
15
+ ANISOU 7 C07 ZLK A2001 7710 7352 8389 233 373 -171 C
16
+ HETATM 8 N08 ZLK A2001 16.700 4.856 -14.774 1.00 63.86 N
17
+ ANISOU 8 N08 ZLK A2001 7959 7631 8672 274 381 -120 N
18
+ HETATM 9 C09 ZLK A2001 17.958 4.662 -15.532 1.00 64.39 C
19
+ ANISOU 9 C09 ZLK A2001 7998 7739 8728 297 407 -93 C
20
+ HETATM 10 C10 ZLK A2001 16.606 4.944 -13.398 1.00 61.38 C
21
+ ANISOU 10 C10 ZLK A2001 7648 7296 8377 292 359 -95 C
22
+ HETATM 11 C11 ZLK A2001 15.266 5.140 -13.077 1.00 59.46 C
23
+ ANISOU 11 C11 ZLK A2001 7431 7025 8135 262 338 -135 C
24
+ HETATM 12 C12 ZLK A2001 14.856 5.269 -11.714 1.00 55.42 C
25
+ ANISOU 12 C12 ZLK A2001 6924 6494 7638 270 313 -124 C
26
+ HETATM 13 C13 ZLK A2001 15.821 5.234 -10.720 1.00 52.82 C
27
+ ANISOU 13 C13 ZLK A2001 6571 6180 7320 304 310 -71 C
28
+ HETATM 14 N14 ZLK A2001 15.470 5.286 -9.311 1.00 51.85 N
29
+ ANISOU 14 N14 ZLK A2001 6445 6050 7205 311 288 -58 N
30
+ HETATM 15 C15 ZLK A2001 14.260 5.860 -8.716 1.00 52.61 C
31
+ ANISOU 15 C15 ZLK A2001 6555 6134 7299 280 246 -94 C
32
+ HETATM 16 O16 ZLK A2001 13.401 6.335 -9.389 1.00 56.08 O
33
+ ANISOU 16 O16 ZLK A2001 7010 6566 7731 249 227 -134 O
34
+ HETATM 17 O17 ZLK A2001 14.202 5.785 -7.302 1.00 47.44 O
35
+ ANISOU 17 O17 ZLK A2001 5888 5486 6650 294 232 -74 O
36
+ HETATM 18 C18 ZLK A2001 13.290 6.642 -6.651 1.00 44.90 C
37
+ ANISOU 18 C18 ZLK A2001 5567 5170 6324 265 181 -103 C
38
+ HETATM 19 C19 ZLK A2001 11.981 5.699 -6.243 1.00 42.40 C
39
+ ANISOU 19 C19 ZLK A2001 5285 4815 6009 263 211 -141 C
40
+ HETATM 20 C20 ZLK A2001 12.337 5.099 -5.058 1.00 43.23 C
41
+ ANISOU 20 C20 ZLK A2001 5376 4928 6120 290 227 -106 C
42
+ HETATM 21 C21 ZLK A2001 13.343 6.126 -4.345 1.00 42.34 C
43
+ ANISOU 21 C21 ZLK A2001 5215 4872 5999 293 180 -68 C
44
+ HETATM 22 C22 ZLK A2001 13.838 7.134 -5.492 1.00 41.65 C
45
+ ANISOU 22 C22 ZLK A2001 5122 4794 5909 271 153 -73 C
46
+ HETATM 23 C23 ZLK A2001 17.187 5.012 -11.034 1.00 55.76 C
47
+ ANISOU 23 C23 ZLK A2001 6915 6583 7689 336 333 -27 C
48
+ HETATM 24 C24 ZLK A2001 17.585 4.871 -12.366 1.00 58.49 C
49
+ ANISOU 24 C24 ZLK A2001 7258 6943 8022 331 358 -39 C
50
+ HETATM 25 C25 ZLK A2001 12.415 6.911 -16.286 1.00 53.49 C
51
+ ANISOU 25 C25 ZLK A2001 6674 6349 7298 126 268 -240 C
52
+ HETATM 26 C26 ZLK A2001 12.057 8.212 -16.756 1.00 51.47 C
53
+ ANISOU 26 C26 ZLK A2001 6396 6130 7029 103 210 -219 C
54
+ HETATM 27 C27 ZLK A2001 12.102 9.320 -15.862 1.00 53.81 C
55
+ ANISOU 27 C27 ZLK A2001 6687 6411 7347 109 153 -184 C
56
+ HETATM 28 C28 ZLK A2001 12.431 9.169 -14.503 1.00 51.55 C
57
+ ANISOU 28 C28 ZLK A2001 6410 6087 7088 133 148 -173 C
58
+ HETATM 29 C29 ZLK A2001 11.655 10.728 -16.365 1.00 59.23 C
59
+ ANISOU 29 C29 ZLK A2001 7355 7121 8027 88 97 -159 C
60
+ HETATM 30 O30 ZLK A2001 11.105 11.486 -15.657 1.00 56.06 O
61
+ ANISOU 30 O30 ZLK A2001 6961 6698 7642 90 58 -156 O
62
+ HETATM 31 N31 ZLK A2001 11.876 11.044 -17.756 1.00 65.94 N
63
+ ANISOU 31 N31 ZLK A2001 8180 8023 8850 68 97 -141 N
64
+ HETATM 32 S32 ZLK A2001 11.361 12.542 -18.355 1.00 66.62 S
65
+ ANISOU 32 S32 ZLK A2001 8246 8134 8932 50 42 -102 S
66
+ HETATM 33 O33 ZLK A2001 11.815 12.689 -19.731 1.00 69.81 O
67
+ ANISOU 33 O33 ZLK A2001 8619 8599 9306 31 49 -75 O
68
+ HETATM 34 O34 ZLK A2001 12.056 13.619 -17.662 1.00 67.15 O
69
+ ANISOU 34 O34 ZLK A2001 8312 8168 9035 55 -1 -56 O
70
+ HETATM 35 C35 ZLK A2001 9.566 12.633 -18.244 1.00 60.78 C
71
+ ANISOU 35 C35 ZLK A2001 7519 7397 8177 48 32 -141 C
72
+ HETATM 36 C36 ZLK A2001 8.996 13.698 -17.531 1.00 56.75 C
73
+ ANISOU 36 C36 ZLK A2001 7016 6854 7693 60 -13 -125 C
74
+ HETATM 37 C37 ZLK A2001 7.600 13.787 -17.449 1.00 56.70 C
75
+ ANISOU 37 C37 ZLK A2001 7014 6860 7671 63 -21 -152 C
76
+ HETATM 38 C38 ZLK A2001 6.795 12.817 -18.050 1.00 57.73 C
77
+ ANISOU 38 C38 ZLK A2001 7140 7038 7757 47 15 -197 C
78
+ HETATM 39 C39 ZLK A2001 7.358 11.756 -18.754 1.00 57.52 C
79
+ ANISOU 39 C39 ZLK A2001 7110 7040 7707 27 62 -219 C
80
+ HETATM 40 C40 ZLK A2001 8.769 11.666 -18.859 1.00 58.83 C
81
+ ANISOU 40 C40 ZLK A2001 7273 7189 7891 32 72 -190 C
82
+ HETATM 41 C41 ZLK A2001 9.387 10.469 -19.661 1.00 57.60 C
83
+ ANISOU 41 C41 ZLK A2001 7112 7063 7709 17 130 -219 C
84
+ CONECT 1 2
85
+ CONECT 2 1 3
86
+ CONECT 3 2 4 28
87
+ CONECT 4 3 5 25
88
+ CONECT 5 4 6
89
+ CONECT 6 5 7 11
90
+ CONECT 7 6 8
91
+ CONECT 8 7 9 10
92
+ CONECT 9 8
93
+ CONECT 10 8 24 11
94
+ CONECT 11 6 10 12
95
+ CONECT 12 11 13
96
+ CONECT 13 12 14 23
97
+ CONECT 14 13 15
98
+ CONECT 15 14 16 17
99
+ CONECT 16 15
100
+ CONECT 17 15 18
101
+ CONECT 18 17 19 22
102
+ CONECT 19 18 20
103
+ CONECT 20 19 21
104
+ CONECT 21 20 22
105
+ CONECT 22 18 21
106
+ CONECT 23 13 24
107
+ CONECT 24 10 23
108
+ CONECT 25 4 26
109
+ CONECT 26 25 27
110
+ CONECT 27 26 28 29
111
+ CONECT 28 3 27
112
+ CONECT 29 27 30 31
113
+ CONECT 30 29
114
+ CONECT 31 29 32
115
+ CONECT 32 31 33 34 35
116
+ CONECT 33 32
117
+ CONECT 34 32
118
+ CONECT 35 32 36 40
119
+ CONECT 36 35 37
120
+ CONECT 37 36 38
121
+ CONECT 38 37 39
122
+ CONECT 39 38 40
123
+ CONECT 40 35 39 41
124
+ CONECT 41 40
125
+ END
20_targets/crystal_ligand/DHPS_5u14.pdb ADDED
@@ -0,0 +1,50 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CRYST1 94.828 85.101 84.073 90.00 111.15 90.00 C 1 2 1 1
2
+ HETATM 1 N01 7PV A 301 77.381 1.706 104.792 1.00 32.67 N
3
+ HETATM 2 C02 7PV A 301 76.189 1.189 104.182 1.00 32.55 C
4
+ HETATM 3 N03 7PV A 301 75.464 0.322 104.883 1.00 29.11 N
5
+ HETATM 4 C04 7PV A 301 74.319 -0.155 104.319 1.00 31.02 C
6
+ HETATM 5 N05 7PV A 301 73.376 -0.998 104.773 1.00 30.06 N
7
+ HETATM 6 C06 7PV A 301 72.466 -1.134 103.849 1.00 29.78 C
8
+ HETATM 7 S07 7PV A 301 71.005 -2.168 104.032 1.00 34.13 S
9
+ HETATM 8 C08 7PV A 301 70.087 -1.830 102.532 1.00 32.03 C
10
+ HETATM 9 C09 7PV A 301 68.637 -1.475 102.828 1.00 29.17 C
11
+ HETATM 10 C10 7PV A 301 68.086 -1.120 101.470 1.00 30.41 C
12
+ HETATM 11 C11 7PV A 301 67.799 -2.118 100.541 1.00 32.75 C
13
+ HETATM 12 C12 7PV A 301 67.328 -1.756 99.289 1.00 33.24 C
14
+ HETATM 13 C13 7PV A 301 67.157 -0.394 98.979 1.00 33.95 C
15
+ HETATM 14 S14 7PV A 301 66.564 0.117 97.353 1.00 34.68 S
16
+ HETATM 15 N15 7PV A 301 64.971 0.648 97.293 1.00 38.74 N
17
+ HETATM 16 O16 7PV A 301 67.432 1.133 96.766 1.00 35.81 O
18
+ HETATM 17 O17 7PV A 301 66.834 -1.066 96.505 1.00 36.49 O
19
+ HETATM 18 C18 7PV A 301 67.472 0.596 99.895 1.00 29.69 C
20
+ HETATM 19 C19 7PV A 301 67.946 0.230 101.135 1.00 31.16 C
21
+ HETATM 20 N20 7PV A 301 72.765 -0.393 102.795 1.00 27.51 N
22
+ HETATM 21 C21 7PV A 301 73.933 0.250 103.054 1.00 27.55 C
23
+ HETATM 22 C22 7PV A 301 74.749 1.173 102.349 1.00 27.16 C
24
+ HETATM 23 O23 7PV A 301 74.487 1.562 101.246 1.00 26.39 O
25
+ HETATM 24 N24 7PV A 301 75.835 1.591 102.943 1.00 29.13 N
26
+ CONECT 1 2
27
+ CONECT 2 1 3 24
28
+ CONECT 3 2 4
29
+ CONECT 4 3 5 21
30
+ CONECT 5 4 6
31
+ CONECT 6 5 7 20
32
+ CONECT 7 6 8
33
+ CONECT 8 7 9
34
+ CONECT 9 8 10
35
+ CONECT 10 9 11 19
36
+ CONECT 11 10 12
37
+ CONECT 12 11 13
38
+ CONECT 13 12 14 18
39
+ CONECT 14 13 15 16 17
40
+ CONECT 15 14
41
+ CONECT 16 14
42
+ CONECT 17 14
43
+ CONECT 18 13 19
44
+ CONECT 19 10 18
45
+ CONECT 20 6 21
46
+ CONECT 21 4 20 22
47
+ CONECT 22 21 23 24
48
+ CONECT 23 22
49
+ CONECT 24 2 22
50
+ END
20_targets/crystal_ligand/DPP4_5y7k.pdb ADDED
@@ -0,0 +1,110 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CRYST1 119.365 131.920 123.409 90.00 89.99 90.00 P 1 21 1 1
2
+ HETATM 1 C01 8VU B 801 89.926 -13.061 61.512 1.00 31.17 C
3
+ HETATM 2 C02 8VU B 801 89.945 -14.167 60.670 1.00 27.37 C
4
+ HETATM 3 C03 8VU B 801 91.107 -14.923 60.528 1.00 28.92 C
5
+ HETATM 4 C04 8VU B 801 92.247 -14.567 61.228 1.00 30.85 C
6
+ HETATM 5 C05 8VU B 801 92.233 -13.466 62.078 1.00 28.13 C
7
+ HETATM 6 C06 8VU B 801 91.069 -12.710 62.217 1.00 28.63 C
8
+ HETATM 7 C07 8VU B 801 93.550 -15.407 61.099 1.00 27.41 C
9
+ HETATM 8 C08 8VU B 801 93.726 -16.061 62.483 1.00 32.43 C
10
+ HETATM 9 C09 8VU B 801 94.959 -16.984 62.637 1.00 32.90 C
11
+ HETATM 10 C10 8VU B 801 96.225 -16.567 61.825 1.00 31.79 C
12
+ HETATM 11 N11 8VU B 801 97.277 -17.610 61.581 1.00 34.72 N
13
+ HETATM 12 O12 8VU B 801 96.377 -15.472 61.419 1.00 39.00 O
14
+ HETATM 13 C13 8VU B 801 98.479 -17.271 60.831 1.00 34.32 C
15
+ HETATM 14 C14 8VU B 801 99.621 -17.463 61.782 1.00 40.61 C
16
+ HETATM 15 N15 8VU B 801 99.581 -18.611 62.686 1.00 34.81 N
17
+ HETATM 16 C16 8VU B 801 98.460 -19.565 62.632 1.00 36.14 C
18
+ HETATM 17 C17 8VU B 801 97.116 -18.971 62.103 1.00 36.33 C
19
+ HETATM 18 O18 8VU B 801 100.520 -16.692 61.811 1.00 41.40 O
20
+ HETATM 19 N19 8VU B 801 92.586 -16.895 62.736 1.00 29.93 N
21
+ HETATM 20 C23 8VU B 801 98.628 -18.231 59.621 1.00 44.03 C
22
+ HETATM 21 O24 8VU B 801 98.521 -17.464 58.409 1.00 41.30 O
23
+ HETATM 22 C25 8VU B 801 97.311 -17.471 57.632 1.00 41.24 C
24
+ HETATM 23 C26 8VU B 801 96.817 -16.006 57.484 1.00 47.64 C
25
+ HETATM 24 C27 8VU B 801 97.617 -18.030 56.248 1.00 42.94 C
26
+ HETATM 25 C28 8VU B 801 96.164 -18.275 58.234 1.00 48.76 C
27
+ HETATM 26 F20 8VU B 801 91.057 -11.638 63.040 1.00 30.89 F
28
+ HETATM 27 F21 8VU B 801 88.775 -12.323 61.641 1.00 37.14 F
29
+ HETATM 28 F22 8VU B 801 91.126 -16.010 59.699 1.00 32.29 F
30
+ HETATM 29 H1 8VU B 801 95.985 -15.994 56.986 1.00 57.17 H
31
+ HETATM 30 H2 8VU B 801 97.485 -15.486 57.010 1.00 57.17 H
32
+ HETATM 31 H3 8VU B 801 96.673 -15.622 58.363 1.00 57.17 H
33
+ HETATM 32 H4 8VU B 801 95.365 -18.149 57.698 1.00 58.51 H
34
+ HETATM 33 H5 8VU B 801 95.997 -17.971 59.140 1.00 58.51 H
35
+ HETATM 34 H6 8VU B 801 96.400 -19.216 58.247 1.00 58.51 H
36
+ HETATM 35 H7 8VU B 801 93.766 -15.365 63.158 1.00 38.91 H
37
+ HETATM 36 H8 8VU B 801 100.228 -18.742 63.238 1.00 41.77 H
38
+ HETATM 37 H9 8VU B 801 91.861 -16.387 62.827 1.00 35.91 H
39
+ HETATM 38 H10 8VU B 801 92.472 -17.456 62.055 1.00 35.91 H
40
+ HETATM 39 H12 8VU B 801 96.807 -18.032 55.714 1.00 51.53 H
41
+ HETATM 40 H13 8VU B 801 97.952 -18.936 56.332 1.00 51.53 H
42
+ HETATM 41 H14 8VU B 801 98.287 -17.476 55.817 1.00 51.53 H
43
+ HETATM 42 H021 8VU B 801 89.180 -14.400 60.195 1.00 32.85 H
44
+ HETATM 43 H051 8VU B 801 92.999 -13.234 62.552 1.00 33.75 H
45
+ HETATM 44 H071 8VU B 801 93.450 -16.084 60.412 1.00 32.89 H
46
+ HETATM 45 H072 8VU B 801 94.304 -14.831 60.900 1.00 32.89 H
47
+ HETATM 46 H091 8VU B 801 95.199 -17.023 63.576 1.00 39.48 H
48
+ HETATM 47 H092 8VU B 801 94.703 -17.876 62.354 1.00 39.48 H
49
+ HETATM 48 H131 8VU B 801 98.441 -16.349 60.534 1.00 41.18 H
50
+ HETATM 49 H161 8VU B 801 98.309 -19.900 63.530 1.00 43.37 H
51
+ HETATM 50 H162 8VU B 801 98.714 -20.306 62.059 1.00 43.37 H
52
+ HETATM 51 H171 8VU B 801 96.471 -18.955 62.827 1.00 43.60 H
53
+ HETATM 52 H172 8VU B 801 96.782 -19.540 61.392 1.00 43.60 H
54
+ HETATM 53 H231 8VU B 801 97.916 -18.889 59.650 1.00 52.84 H
55
+ HETATM 54 H232 8VU B 801 99.489 -18.675 59.656 1.00 52.84 H
56
+ CONECT 1 2 6 27
57
+ CONECT 2 1 3 42
58
+ CONECT 3 2 4 28
59
+ CONECT 4 3 5 7
60
+ CONECT 5 4 6 43
61
+ CONECT 6 1 5 26
62
+ CONECT 7 4 8 44 45
63
+ CONECT 8 7 9 19 35
64
+ CONECT 9 8 46 47 10
65
+ CONECT 10 9 11 12
66
+ CONECT 11 10 13 17
67
+ CONECT 12 10
68
+ CONECT 13 11 14 20 48
69
+ CONECT 14 13 15 18
70
+ CONECT 15 14 16 36
71
+ CONECT 16 15 49 50 17
72
+ CONECT 17 11 16 51 52
73
+ CONECT 18 14
74
+ CONECT 19 8 37 38
75
+ CONECT 20 13 21 53 54
76
+ CONECT 21 20 22
77
+ CONECT 22 21 24 23 25
78
+ CONECT 23 22 29 30 31
79
+ CONECT 24 22 39 40 41
80
+ CONECT 25 22 32 33 34
81
+ CONECT 26 6
82
+ CONECT 27 1
83
+ CONECT 28 3
84
+ CONECT 29 23
85
+ CONECT 30 23
86
+ CONECT 31 23
87
+ CONECT 32 25
88
+ CONECT 33 25
89
+ CONECT 34 25
90
+ CONECT 35 8
91
+ CONECT 36 15
92
+ CONECT 37 19
93
+ CONECT 38 19
94
+ CONECT 39 24
95
+ CONECT 40 24
96
+ CONECT 41 24
97
+ CONECT 42 2
98
+ CONECT 43 5
99
+ CONECT 44 7
100
+ CONECT 45 7
101
+ CONECT 46 9
102
+ CONECT 47 9
103
+ CONECT 48 13
104
+ CONECT 49 16
105
+ CONECT 50 16
106
+ CONECT 51 17
107
+ CONECT 52 17
108
+ CONECT 53 20
109
+ CONECT 54 20
110
+ END
20_targets/crystal_ligand/DYR_2w3a.pdb ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CRYST1 88.468 94.014 96.576 90.00 90.00 90.00 C 2 2 21 1
2
+ HETATM 1 C1 TOP A1190 3.207 29.615 -5.364 1.00 18.60 C
3
+ ANISOU 1 C1 TOP A1190 2456 2240 2368 34 -50 72 C
4
+ HETATM 2 N2 TOP A1190 2.835 28.908 -6.434 1.00 17.23 N
5
+ ANISOU 2 N2 TOP A1190 2150 2170 2226 -43 104 -3 N
6
+ HETATM 3 C3 TOP A1190 2.454 27.617 -6.296 1.00 17.72 C
7
+ ANISOU 3 C3 TOP A1190 2148 2264 2319 8 98 -21 C
8
+ HETATM 4 N4 TOP A1190 2.096 26.923 -7.376 1.00 17.87 N
9
+ ANISOU 4 N4 TOP A1190 2406 2136 2244 -16 55 -14 N
10
+ HETATM 5 N5 TOP A1190 2.446 26.984 -5.119 1.00 17.02 N
11
+ ANISOU 5 N5 TOP A1190 2124 2156 2186 -81 28 -94 N
12
+ HETATM 6 C6 TOP A1190 2.784 27.635 -3.992 1.00 17.98 C
13
+ ANISOU 6 C6 TOP A1190 2453 2162 2217 -64 -110 -45 C
14
+ HETATM 7 N7 TOP A1190 2.760 27.000 -2.823 1.00 18.68 N
15
+ ANISOU 7 N7 TOP A1190 2710 2067 2319 -129 25 -106 N
16
+ HETATM 8 C8 TOP A1190 3.203 29.041 -4.114 1.00 19.32 C
17
+ ANISOU 8 C8 TOP A1190 2567 2369 2405 -203 25 -55 C
18
+ HETATM 9 C9 TOP A1190 3.661 29.893 -2.951 1.00 22.95 C
19
+ ANISOU 9 C9 TOP A1190 3145 2866 2706 -165 -179 -98 C
20
+ HETATM 10 C10 TOP A1190 2.619 30.779 -2.350 1.00 26.65 C
21
+ ANISOU 10 C10 TOP A1190 3700 3257 3168 116 10 27 C
22
+ HETATM 11 C11 TOP A1190 2.401 32.021 -2.935 1.00 29.76 C
23
+ ANISOU 11 C11 TOP A1190 4121 3654 3529 201 64 96 C
24
+ HETATM 12 C12 TOP A1190 1.437 32.868 -2.403 1.00 29.94 C
25
+ ANISOU 12 C12 TOP A1190 4111 3708 3557 218 108 120 C
26
+ HETATM 13 O13 TOP A1190 1.195 34.092 -2.959 1.00 29.84 O
27
+ ANISOU 13 O13 TOP A1190 4040 3487 3810 105 58 118 O
28
+ HETATM 14 C14 TOP A1190 2.227 34.700 -3.724 1.00 30.77 C
29
+ ANISOU 14 C14 TOP A1190 3929 3848 3913 -24 91 97 C
30
+ HETATM 15 C15 TOP A1190 0.668 32.459 -1.204 1.00 29.42 C
31
+ ANISOU 15 C15 TOP A1190 3968 3671 3539 227 139 58 C
32
+ HETATM 16 O16 TOP A1190 -0.254 33.324 -0.675 1.00 29.38 O
33
+ ANISOU 16 O16 TOP A1190 3985 3657 3519 285 65 7 O
34
+ HETATM 17 C17 TOP A1190 0.265 34.476 -0.007 1.00 31.85 C
35
+ ANISOU 17 C17 TOP A1190 4288 4067 3744 115 -89 -106 C
36
+ HETATM 18 C18 TOP A1190 0.968 31.140 -0.605 1.00 28.06 C
37
+ ANISOU 18 C18 TOP A1190 3841 3396 3423 66 113 -21 C
38
+ HETATM 19 O19 TOP A1190 0.315 30.725 0.519 1.00 28.91 O
39
+ ANISOU 19 O19 TOP A1190 3845 3679 3458 65 80 -28 O
40
+ HETATM 20 C20 TOP A1190 0.962 29.849 1.445 1.00 29.17 C
41
+ ANISOU 20 C20 TOP A1190 3924 3573 3585 87 106 0 C
42
+ HETATM 21 C21 TOP A1190 1.937 30.344 -1.205 1.00 27.85 C
43
+ ANISOU 21 C21 TOP A1190 3728 3435 3417 -27 52 -5 C
44
+ CONECT 1 2 8
45
+ CONECT 2 1 3
46
+ CONECT 3 2 4 5
47
+ CONECT 4 3
48
+ CONECT 5 3 6
49
+ CONECT 6 5 7 8
50
+ CONECT 7 6
51
+ CONECT 8 1 6 9
52
+ CONECT 9 8 10
53
+ CONECT 10 9 11 21
54
+ CONECT 11 10 12
55
+ CONECT 12 11 13 15
56
+ CONECT 13 12 14
57
+ CONECT 14 13
58
+ CONECT 15 12 16 18
59
+ CONECT 16 15 17
60
+ CONECT 17 16
61
+ CONECT 18 15 19 21
62
+ CONECT 19 18 20
63
+ CONECT 20 19
64
+ CONECT 21 10 18
65
+ END
20_targets/crystal_ligand/HDAC1_8voj.pdb ADDED
@@ -0,0 +1,69 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ HETATM 1 C1 A1ACC 503 165.154 210.986 154.342 1.00 56.35 G C
2
+ HETATM 2 N2 A1ACC 503 165.703 209.658 154.096 1.00 56.35 G N
3
+ HETATM 3 N3 A1ACC 503 164.954 208.582 154.039 1.00 56.35 G N
4
+ HETATM 4 N4 A1ACC 503 165.778 207.579 153.829 1.00 56.35 G N
5
+ HETATM 5 C5 A1ACC 503 167.018 208.114 153.769 1.00 56.35 G C
6
+ HETATM 6 C6 A1ACC 503 168.250 207.331 153.584 1.00 56.35 G C
7
+ HETATM 7 C7 A1ACC 503 168.180 205.943 153.488 1.00 56.35 G C
8
+ HETATM 8 C8 A1ACC 503 169.361 205.223 153.335 1.00 56.35 G C
9
+ HETATM 9 C9 A1ACC 503 170.615 205.870 153.275 1.00 56.35 G C
10
+ HETATM 10 C10 A1ACC 503 171.599 204.808 153.126 1.00 56.35 G C
11
+ HETATM 11 C11 A1ACC 503 173.006 204.605 153.056 1.00 56.35 G C
12
+ HETATM 12 N12 A1ACC 503 173.843 205.659 153.064 1.00 56.35 G N
13
+ HETATM 13 C13 A1ACC 503 175.292 205.540 153.000 1.00 56.35 G C
14
+ HETATM 14 C14 A1ACC 503 175.862 205.263 154.382 1.00 56.35 G C
15
+ HETATM 15 C15 A1ACC 503 177.193 205.977 154.593 1.00 56.35 G C
16
+ HETATM 16 C16 A1ACC 503 176.998 207.480 154.556 1.00 56.35 G C
17
+ HETATM 17 N17 A1ACC 503 178.314 208.165 154.369 1.00 56.35 G N
18
+ HETATM 18 C18 A1ACC 503 176.030 207.901 153.467 1.00 56.35 G C
19
+ HETATM 19 C19 A1ACC 503 175.901 206.803 152.415 1.00 56.35 G C
20
+ HETATM 20 N20 A1ACC 503 173.549 203.379 152.980 1.00 56.35 G N
21
+ HETATM 21 C21 A1ACC 503 172.723 202.324 152.973 1.00 56.35 G C
22
+ HETATM 22 C22 A1ACC 503 173.346 200.985 152.940 1.00 56.35 G C
23
+ HETATM 23 C23 A1ACC 503 174.217 200.682 154.142 1.00 56.35 G C
24
+ HETATM 24 C24 A1ACC 503 173.760 199.857 155.160 1.00 56.35 G C
25
+ HETATM 25 C25 A1ACC 503 174.562 199.569 156.251 1.00 56.35 G C
26
+ HETATM 26 C26 A1ACC 503 175.831 200.101 156.339 1.00 56.35 G C
27
+ HETATM 27 C27 A1ACC 503 176.297 200.922 155.335 1.00 56.35 G C
28
+ HETATM 28 C28 A1ACC 503 175.497 201.211 154.243 1.00 56.35 G C
29
+ HETATM 29 N29 A1ACC 503 171.388 202.367 153.030 1.00 56.35 G N
30
+ HETATM 30 C30 A1ACC 503 170.871 203.595 153.108 1.00 56.35 G C
31
+ HETATM 31 N31 A1ACC 503 169.536 203.859 153.232 1.00 56.35 G N
32
+ HETATM 32 C32 A1ACC 503 170.664 207.252 153.372 1.00 56.35 G C
33
+ HETATM 33 C33 A1ACC 503 169.490 207.972 153.525 1.00 56.35 G C
34
+ HETATM 34 N34 A1ACC 503 167.001 209.432 153.934 1.00 56.35 G N
35
+ CONECT 1 2
36
+ CONECT 2 1 3 34
37
+ CONECT 3 2 4
38
+ CONECT 4 3 5
39
+ CONECT 5 4 6 34
40
+ CONECT 6 5 7 33
41
+ CONECT 7 6 8
42
+ CONECT 8 7 9 31
43
+ CONECT 9 8 10 32
44
+ CONECT 10 9 11 30
45
+ CONECT 11 10 12 20
46
+ CONECT 12 11 13
47
+ CONECT 13 12 14 19
48
+ CONECT 14 13 15
49
+ CONECT 15 14 16
50
+ CONECT 16 15 17 18
51
+ CONECT 17 16
52
+ CONECT 18 16 19
53
+ CONECT 19 13 18
54
+ CONECT 20 11 21
55
+ CONECT 21 20 22 29
56
+ CONECT 22 21 23
57
+ CONECT 23 22 24 28
58
+ CONECT 24 23 25
59
+ CONECT 25 24 26
60
+ CONECT 26 25 27
61
+ CONECT 27 26 28
62
+ CONECT 28 23 27
63
+ CONECT 29 21 30
64
+ CONECT 30 10 29 31
65
+ CONECT 31 8 30
66
+ CONECT 32 9 33
67
+ CONECT 33 6 32
68
+ CONECT 34 2 5
69
+ END
20_targets/crystal_ligand/HMDH_1hwk.pdb ADDED
@@ -0,0 +1,84 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CRYST1 74.596 172.724 80.008 90.00 117.73 90.00 P 1 21 1 1
2
+ HETATM 1 C1 117 A 2 15.039 2.455 15.600 1.00 34.91 C
3
+ HETATM 2 N1 117 A 2 17.458 8.768 14.182 1.00 42.57 N
4
+ HETATM 3 O1A 117 A 2 13.948 1.931 16.145 1.00 36.33 O
5
+ HETATM 4 O1B 117 A 2 16.064 2.671 16.215 1.00 40.95 O
6
+ HETATM 5 C2 117 A 2 14.871 2.789 14.154 1.00 34.82 C
7
+ HETATM 6 N2 117 A 2 21.483 11.199 14.306 1.00 41.30 N
8
+ HETATM 7 C3 117 A 2 14.794 4.301 14.003 1.00 34.12 C
9
+ HETATM 8 O3 117 A 2 13.508 4.697 14.410 1.00 35.24 O
10
+ HETATM 9 C4 117 A 2 15.013 4.751 12.591 1.00 36.28 C
11
+ HETATM 10 C5 117 A 2 15.039 6.277 12.455 1.00 38.06 C
12
+ HETATM 11 O5 117 A 2 14.833 6.571 11.095 1.00 36.77 O
13
+ HETATM 12 C6 117 A 2 16.378 6.866 12.914 1.00 37.69 C
14
+ HETATM 13 C7 117 A 2 16.231 8.321 13.425 1.00 41.72 C
15
+ HETATM 14 C8 117 A 2 17.623 8.914 15.596 1.00 42.42 C
16
+ HETATM 15 C9 117 A 2 18.693 9.107 13.629 1.00 40.34 C
17
+ HETATM 16 C10 117 A 2 18.938 9.369 15.911 1.00 41.32 C
18
+ HETATM 17 C11 117 A 2 19.616 9.462 14.655 1.00 40.97 C
19
+ HETATM 18 C12 117 A 2 19.428 9.642 17.234 1.00 42.94 C
20
+ HETATM 19 C13 117 A 2 20.056 10.912 17.509 1.00 44.99 C
21
+ HETATM 20 C14 117 A 2 20.517 11.230 18.807 1.00 45.69 C
22
+ HETATM 21 C15 117 A 2 20.360 10.309 19.845 1.00 43.49 C
23
+ HETATM 22 C16 117 A 2 19.747 9.073 19.594 1.00 43.88 C
24
+ HETATM 23 C17 117 A 2 19.285 8.745 18.306 1.00 42.39 C
25
+ HETATM 24 C18 117 A 2 21.063 9.840 14.344 1.00 40.69 C
26
+ HETATM 25 O18 117 A 2 21.840 8.911 14.104 1.00 40.04 O
27
+ HETATM 26 C19 117 A 2 22.647 11.623 14.021 1.00 41.05 C
28
+ HETATM 27 C20 117 A 2 22.805 12.828 13.300 1.00 41.27 C
29
+ HETATM 28 C21 117 A 2 24.091 13.279 12.963 1.00 42.33 C
30
+ HETATM 29 C22 117 A 2 25.220 12.535 13.333 1.00 40.45 C
31
+ HETATM 30 C23 117 A 2 25.073 11.344 14.047 1.00 41.79 C
32
+ HETATM 31 C24 117 A 2 23.798 10.886 14.391 1.00 40.74 C
33
+ HETATM 32 C81 117 A 2 16.601 8.611 16.528 1.00 44.89 C
34
+ HETATM 33 C82 117 A 2 15.977 9.555 17.372 1.00 44.71 C
35
+ HETATM 34 C83 117 A 2 14.984 9.139 18.278 1.00 45.00 C
36
+ HETATM 35 C84 117 A 2 14.610 7.792 18.352 1.00 45.73 C
37
+ HETATM 36 C85 117 A 2 15.215 6.843 17.526 1.00 45.31 C
38
+ HETATM 37 C86 117 A 2 16.199 7.244 16.626 1.00 44.41 C
39
+ HETATM 38 C91 117 A 2 18.900 9.051 12.068 1.00 41.06 C
40
+ HETATM 39 C92 117 A 2 19.882 7.943 11.597 1.00 39.25 C
41
+ HETATM 40 C93 117 A 2 19.365 10.394 11.483 1.00 40.84 C
42
+ HETATM 41 F1 117 A 2 13.645 7.394 19.239 1.00 47.81 F
43
+ CONECT 1 5 3 4
44
+ CONECT 2 15 13 14
45
+ CONECT 3 1
46
+ CONECT 4 1
47
+ CONECT 5 1 7
48
+ CONECT 6 24 26
49
+ CONECT 7 5 9 8
50
+ CONECT 8 7
51
+ CONECT 9 7 10
52
+ CONECT 10 9 11 12
53
+ CONECT 11 10
54
+ CONECT 12 10 13
55
+ CONECT 13 12 2
56
+ CONECT 14 2 16 32
57
+ CONECT 15 2 38 17
58
+ CONECT 16 14 17 18
59
+ CONECT 17 16 15 24
60
+ CONECT 18 16 19 23
61
+ CONECT 19 18 20
62
+ CONECT 20 19 21
63
+ CONECT 21 20 22
64
+ CONECT 22 21 23
65
+ CONECT 23 18 22
66
+ CONECT 24 17 6 25
67
+ CONECT 25 24
68
+ CONECT 26 6 27 31
69
+ CONECT 27 26 28
70
+ CONECT 28 27 29
71
+ CONECT 29 28 30
72
+ CONECT 30 29 31
73
+ CONECT 31 26 30
74
+ CONECT 32 14 37 33
75
+ CONECT 33 32 34
76
+ CONECT 34 33 35
77
+ CONECT 35 34 41 36
78
+ CONECT 36 35 37
79
+ CONECT 37 32 36
80
+ CONECT 38 15 39 40
81
+ CONECT 39 38
82
+ CONECT 40 38
83
+ CONECT 41 35
84
+ END
20_targets/crystal_ligand/PARP1_8hlr.pdb ADDED
@@ -0,0 +1,70 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CRYST1 48.814 92.746 164.026 90.00 90.00 90.00 P 21 21 21 1
2
+ HETATM 1 C01 25I A1101 15.165 2.123 -5.265 1.00 33.73 C
3
+ HETATM 2 N01 25I A1101 9.461 3.788 -10.335 1.00 46.02 N
4
+ HETATM 3 O01 25I A1101 15.274 1.179 -4.507 1.00 33.36 O
5
+ HETATM 4 C02 25I A1101 16.060 2.424 -6.373 1.00 34.66 C
6
+ HETATM 5 N02 25I A1101 7.057 5.089 -10.100 1.00 48.09 N
7
+ HETATM 6 O02 25I A1101 10.808 2.020 -9.919 1.00 40.19 O
8
+ HETATM 7 C03 25I A1101 15.806 3.546 -7.163 1.00 35.43 C
9
+ HETATM 8 N03 25I A1101 5.801 3.452 -10.739 1.00 45.63 N
10
+ HETATM 9 C04 25I A1101 14.657 4.360 -6.840 1.00 35.10 C
11
+ HETATM 10 N04 25I A1101 5.858 5.643 -10.216 1.00 47.40 N
12
+ HETATM 11 C05 25I A1101 14.336 5.576 -7.647 1.00 35.49 C
13
+ HETATM 12 N05 25I A1101 13.874 4.089 -5.864 1.00 35.22 N
14
+ HETATM 13 C06 25I A1101 13.595 5.276 -8.926 1.00 36.88 C
15
+ HETATM 14 N06 25I A1101 14.147 3.002 -5.121 1.00 34.60 N
16
+ HETATM 15 C07 25I A1101 12.516 4.412 -8.924 1.00 38.59 C
17
+ HETATM 16 C08 25I A1101 11.834 4.137 -10.096 1.00 40.16 C
18
+ HETATM 17 C09 25I A1101 10.663 3.210 -10.112 1.00 42.32 C
19
+ HETATM 18 C10 25I A1101 8.255 2.963 -10.367 1.00 45.75 C
20
+ HETATM 19 C11 25I A1101 9.316 5.230 -10.565 1.00 46.22 C
21
+ HETATM 20 C12 25I A1101 8.238 5.825 -9.697 1.00 46.72 C
22
+ HETATM 21 C13 25I A1101 7.024 3.799 -10.414 1.00 46.52 C
23
+ HETATM 22 C14 25I A1101 5.158 4.619 -10.596 1.00 45.78 C
24
+ HETATM 23 C15 25I A1101 3.709 4.773 -10.844 1.00 45.75 C
25
+ HETATM 24 C16 25I A1101 12.253 4.742 -11.262 1.00 40.71 C
26
+ HETATM 25 C17 25I A1101 13.315 5.606 -11.297 1.00 38.76 C
27
+ HETATM 26 C18 25I A1101 13.985 5.865 -10.118 1.00 37.10 C
28
+ HETATM 27 C19 25I A1101 16.663 3.843 -8.227 1.00 35.14 C
29
+ HETATM 28 C20 25I A1101 17.736 3.024 -8.478 1.00 34.88 C
30
+ HETATM 29 C21 25I A1101 17.983 1.906 -7.685 1.00 34.39 C
31
+ HETATM 30 C22 25I A1101 17.148 1.602 -6.635 1.00 33.72 C
32
+ HETATM 31 F01 25I A1101 3.045 4.918 -9.711 1.00 45.93 F
33
+ HETATM 32 F02 25I A1101 3.184 3.743 -11.499 1.00 45.35 F
34
+ HETATM 33 F03 25I A1101 3.467 5.853 -11.576 1.00 45.57 F
35
+ HETATM 34 F04 25I A1101 11.591 4.487 -12.401 1.00 42.16 F
36
+ CONECT 1 3 4 14
37
+ CONECT 2 17 18 19
38
+ CONECT 3 1
39
+ CONECT 4 1 7 30
40
+ CONECT 5 10 20 21
41
+ CONECT 6 17
42
+ CONECT 7 4 9 27
43
+ CONECT 8 21 22
44
+ CONECT 9 7 11 12
45
+ CONECT 10 5 22
46
+ CONECT 11 9 13
47
+ CONECT 12 9 14
48
+ CONECT 13 11 15 26
49
+ CONECT 14 1 12
50
+ CONECT 15 13 16
51
+ CONECT 16 15 17 24
52
+ CONECT 17 16 2 6
53
+ CONECT 18 2 21
54
+ CONECT 19 2 20
55
+ CONECT 20 19 5
56
+ CONECT 21 18 5 8
57
+ CONECT 22 8 10 23
58
+ CONECT 23 22 31 32 33
59
+ CONECT 24 16 34 25
60
+ CONECT 25 24 26
61
+ CONECT 26 13 25
62
+ CONECT 27 7 28
63
+ CONECT 28 27 29
64
+ CONECT 29 28 30
65
+ CONECT 30 29 4
66
+ CONECT 31 23
67
+ CONECT 32 23
68
+ CONECT 33 23
69
+ CONECT 34 24
70
+ END
20_targets/crystal_ligand/PBPA_3udi.pdb ADDED
@@ -0,0 +1,48 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CRYST1 119.000 242.680 49.050 90.00 90.00 90.00 P 21 21 2 1
2
+ HETATM 1 S1 PNM A 998 34.309 -2.392 12.274 1.00 99.57 S
3
+ HETATM 2 C2 PNM A 998 32.994 -2.764 11.037 1.00 99.37 C
4
+ HETATM 3 C3 PNM A 998 32.946 -1.450 10.212 1.00 99.29 C
5
+ HETATM 4 N4 PNM A 998 33.969 -0.492 10.606 1.00101.58 N
6
+ HETATM 5 C5 PNM A 998 35.161 -1.219 11.130 1.00101.49 C
7
+ HETATM 6 C6 PNM A 998 36.263 -0.259 11.640 1.00101.87 C
8
+ HETATM 7 C7 PNM A 998 36.587 0.767 10.549 1.00 99.22 C
9
+ HETATM 8 O8 PNM A 998 35.724 1.526 10.164 1.00101.50 O
10
+ HETATM 9 C9 PNM A 998 33.355 -4.024 10.237 1.00 99.77 C
11
+ HETATM 10 C10 PNM A 998 31.657 -2.956 11.753 1.00 99.35 C
12
+ HETATM 11 C11 PNM A 998 32.960 -1.539 8.706 1.00 97.73 C
13
+ HETATM 12 O12 PNM A 998 31.905 -1.446 8.131 1.00 97.56 O
14
+ HETATM 13 O13 PNM A 998 33.994 -1.643 8.061 1.00 97.70 O
15
+ HETATM 14 N14 PNM A 998 35.910 0.391 12.925 1.00100.77 N
16
+ HETATM 15 C15 PNM A 998 36.208 -0.150 14.135 1.00100.17 C
17
+ HETATM 16 O16 PNM A 998 36.799 -1.210 14.216 1.00101.23 O
18
+ HETATM 17 C17 PNM A 998 35.798 0.548 15.413 1.00 99.72 C
19
+ HETATM 18 C18 PNM A 998 34.317 0.439 15.753 1.00100.86 C
20
+ HETATM 19 C19 PNM A 998 33.890 0.860 17.015 1.00101.52 C
21
+ HETATM 20 C20 PNM A 998 32.537 0.824 17.368 1.00101.06 C
22
+ HETATM 21 C21 PNM A 998 31.596 0.345 16.460 1.00100.92 C
23
+ HETATM 22 C22 PNM A 998 32.007 -0.083 15.200 1.00101.02 C
24
+ HETATM 23 C23 PNM A 998 33.356 -0.029 14.849 1.00100.94 C
25
+ CONECT 1 5 2
26
+ CONECT 2 1 9 10 3
27
+ CONECT 3 2 11 4
28
+ CONECT 4 3 5
29
+ CONECT 5 1 4 6
30
+ CONECT 6 5 14 7
31
+ CONECT 7 6 8
32
+ CONECT 8 7
33
+ CONECT 9 2
34
+ CONECT 10 2
35
+ CONECT 11 3 12 13
36
+ CONECT 12 11
37
+ CONECT 13 11
38
+ CONECT 14 6 15
39
+ CONECT 15 14 16 17
40
+ CONECT 16 15
41
+ CONECT 17 15 18
42
+ CONECT 18 17 19 23
43
+ CONECT 19 18 20
44
+ CONECT 20 19 21
45
+ CONECT 21 20 22
46
+ CONECT 22 21 23
47
+ CONECT 23 18 22
48
+ END
20_targets/crystal_ligand/PDE4A_3tvx.pdb ADDED
@@ -0,0 +1,42 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CRYST1 104.938 104.938 163.652 90.00 90.00 90.00 P 41 21 2 1
2
+ HETATM 1 CAA PNX A 902 39.950 15.700 -28.697 1.00 78.49 C
3
+ HETATM 2 CAB PNX A 902 46.366 16.528 -20.748 1.00 80.92 C
4
+ HETATM 3 CAC PNX A 902 45.743 17.514 -26.758 1.00 80.06 C
5
+ HETATM 4 CAH PNX A 902 39.763 16.036 -24.761 1.00 77.68 C
6
+ HETATM 5 CAI PNX A 902 41.130 15.871 -24.098 1.00 77.93 C
7
+ HETATM 6 CAJ PNX A 902 39.909 16.514 -26.208 1.00 78.34 C
8
+ HETATM 7 CAK PNX A 902 41.774 17.237 -23.840 1.00 78.94 C
9
+ HETATM 8 CAM PNX A 902 39.974 15.386 -27.217 1.00 79.19 C
10
+ HETATM 9 OAD PNX A 902 40.046 14.218 -26.861 1.00 79.85 O
11
+ HETATM 10 N1 PNX A 902 43.235 17.189 -24.005 1.00 79.75 N
12
+ HETATM 11 C2 PNX A 902 43.803 17.360 -25.234 1.00 80.25 C
13
+ HETATM 12 O2 PNX A 902 43.093 17.546 -26.215 1.00 80.25 O
14
+ HETATM 13 N3 PNX A 902 45.149 17.330 -25.432 1.00 80.49 N
15
+ HETATM 14 C4 PNX A 902 45.926 17.119 -24.340 1.00 80.85 C
16
+ HETATM 15 C5 PNX A 902 45.372 16.945 -23.065 1.00 80.68 C
17
+ HETATM 16 C6 PNX A 902 43.983 16.980 -22.890 1.00 79.89 C
18
+ HETATM 17 O6 PNX A 902 43.459 16.830 -21.797 1.00 79.69 O
19
+ HETATM 18 N7 PNX A 902 46.402 16.755 -22.195 1.00 81.13 N
20
+ HETATM 19 C8 PNX A 902 47.553 16.808 -22.905 1.00 81.31 C
21
+ HETATM 20 N9 PNX A 902 47.269 17.023 -24.207 1.00 81.07 N
22
+ CONECT 1 8
23
+ CONECT 2 18
24
+ CONECT 3 13
25
+ CONECT 4 5 6
26
+ CONECT 5 4 7
27
+ CONECT 6 4 8
28
+ CONECT 7 5 10
29
+ CONECT 8 1 6 9
30
+ CONECT 9 8
31
+ CONECT 10 7 11 16
32
+ CONECT 11 10 12 13
33
+ CONECT 12 11
34
+ CONECT 13 3 11 14
35
+ CONECT 14 13 15 20
36
+ CONECT 15 14 18 16
37
+ CONECT 16 10 15 17
38
+ CONECT 17 16
39
+ CONECT 18 15 2 19
40
+ CONECT 19 18 20
41
+ CONECT 20 19 14
42
+ END
20_targets/crystal_ligand/PPARA_7bpz.pdb ADDED
@@ -0,0 +1,90 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CRYST1 60.126 101.623 61.098 90.00 100.93 90.00 P 1 21 1 1
2
+ HETATM 1 CL PEM A 501 27.253 -1.967 66.630 1.00 90.00 CL
3
+ HETATM 2 C1 PEM A 501 22.853 -1.982 65.470 1.00 84.16 C
4
+ HETATM 3 N1 PEM A 501 21.005 -0.879 64.126 1.00 81.38 N
5
+ HETATM 4 O1 PEM A 501 20.557 -2.545 65.660 1.00 83.87 O
6
+ HETATM 5 C2 PEM A 501 23.570 -3.170 65.367 1.00 86.54 C
7
+ HETATM 6 O2 PEM A 501 22.018 4.245 60.263 1.00 63.76 O
8
+ HETATM 7 C3 PEM A 501 24.919 -3.180 65.716 1.00 91.01 C
9
+ HETATM 8 O3 PEM A 501 20.660 4.748 57.724 1.00 66.61 O
10
+ HETATM 9 C4 PEM A 501 25.531 -2.008 66.165 1.00 83.16 C
11
+ HETATM 10 O4 PEM A 501 20.882 2.588 57.437 1.00 68.95 O1-
12
+ HETATM 11 C5 PEM A 501 24.807 -0.836 66.261 1.00 77.70 C
13
+ HETATM 12 C6 PEM A 501 23.473 -0.826 65.912 1.00 83.96 C
14
+ HETATM 13 C7 PEM A 501 21.374 -1.870 65.118 1.00 79.15 C
15
+ HETATM 14 C8 PEM A 501 19.622 -0.671 63.720 1.00 77.88 C
16
+ HETATM 15 C9 PEM A 501 19.250 0.803 63.953 1.00 78.40 C
17
+ HETATM 16 C10 PEM A 501 21.349 3.413 61.189 1.00 65.10 C
18
+ HETATM 17 C11 PEM A 501 21.873 3.179 62.454 1.00 64.47 C
19
+ HETATM 18 C12 PEM A 501 21.202 2.345 63.348 1.00 71.58 C
20
+ HETATM 19 C13 PEM A 501 20.007 1.731 62.987 1.00 71.71 C
21
+ HETATM 20 C14 PEM A 501 19.491 1.967 61.726 1.00 71.01 C
22
+ HETATM 21 C15 PEM A 501 20.155 2.801 60.838 1.00 63.56 C
23
+ HETATM 22 C16 PEM A 501 22.375 3.658 59.017 1.00 70.63 C
24
+ HETATM 23 C17 PEM A 501 23.457 4.487 58.338 1.00 72.89 C
25
+ HETATM 24 C18 PEM A 501 22.904 2.224 59.142 1.00 74.10 C
26
+ HETATM 25 C19 PEM A 501 21.232 3.662 58.005 1.00 69.90 C
27
+ HETATM 26 HN1 PEM A 501 21.622 -0.402 63.763 1.00 97.71 H
28
+ HETATM 27 HC6 PEM A 501 22.985 -0.037 65.981 1.00100.81 H
29
+ HETATM 28 HC81 PEM A 501 19.523 -0.887 62.780 1.00 93.51 H
30
+ HETATM 29 HC82 PEM A 501 19.040 -1.241 64.248 1.00 93.51 H
31
+ HETATM 30 HC91 PEM A 501 19.472 1.046 64.866 1.00 94.13 H
32
+ HETATM 31 HC92 PEM A 501 18.296 0.914 63.818 1.00 94.13 H
33
+ HETATM 32 H11 PEM A 501 22.673 3.580 62.706 1.00 77.41 H
34
+ HETATM 33 H12 PEM A 501 21.561 2.193 64.192 1.00 85.94 H
35
+ HETATM 34 H14 PEM A 501 18.691 1.565 61.472 1.00 85.26 H
36
+ HETATM 35 H15 PEM A 501 19.798 2.945 59.992 1.00 76.33 H
37
+ HETATM 36 H21 PEM A 501 23.154 -3.947 65.070 1.00103.90 H
38
+ HETATM 37 H31 PEM A 501 25.410 -3.967 65.655 1.00109.26 H
39
+ HETATM 38 H51 PEM A 501 25.218 -0.057 66.560 1.00 93.29 H
40
+ HETATM 39 H171 PEM A 501 23.776 4.019 57.551 1.00 87.52 H
41
+ HETATM 40 H172 PEM A 501 24.194 4.623 58.954 1.00 87.52 H
42
+ HETATM 41 H173 PEM A 501 23.091 5.346 58.078 1.00 87.52 H
43
+ HETATM 42 H181 PEM A 501 23.719 2.225 59.669 1.00 88.97 H
44
+ HETATM 43 H182 PEM A 501 23.092 1.870 58.258 1.00 88.97 H
45
+ HETATM 44 H183 PEM A 501 22.238 1.670 59.578 1.00 88.97 H
46
+ CONECT 1 9
47
+ CONECT 2 5 12 13
48
+ CONECT 3 14 26 13
49
+ CONECT 4 13
50
+ CONECT 5 2 7 36
51
+ CONECT 6 22 16
52
+ CONECT 7 5 9 37
53
+ CONECT 8 25
54
+ CONECT 9 7 1 11
55
+ CONECT 10 25
56
+ CONECT 11 9 12 38
57
+ CONECT 12 2 11 27
58
+ CONECT 13 2 3 4
59
+ CONECT 14 3 15 28 29
60
+ CONECT 15 14 19 30 31
61
+ CONECT 16 6 17 21
62
+ CONECT 17 16 18 32
63
+ CONECT 18 17 19 33
64
+ CONECT 19 15 18 20
65
+ CONECT 20 19 21 34
66
+ CONECT 21 16 20 35
67
+ CONECT 22 6 23 24 25
68
+ CONECT 23 22 39 40 41
69
+ CONECT 24 22 42 43 44
70
+ CONECT 25 22 8 10
71
+ CONECT 26 3
72
+ CONECT 27 12
73
+ CONECT 28 14
74
+ CONECT 29 14
75
+ CONECT 30 15
76
+ CONECT 31 15
77
+ CONECT 32 17
78
+ CONECT 33 18
79
+ CONECT 34 20
80
+ CONECT 35 21
81
+ CONECT 36 5
82
+ CONECT 37 7
83
+ CONECT 38 11
84
+ CONECT 39 23
85
+ CONECT 40 23
86
+ CONECT 41 23
87
+ CONECT 42 24
88
+ CONECT 43 24
89
+ CONECT 44 24
90
+ END
20_targets/crystal_ligand/PPARG_5ugm.pdb ADDED
@@ -0,0 +1,66 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CRYST1 128.740 128.740 93.670 90.00 90.00 90.00 I 4 1
2
+ HETATM 1 C01 8A7 A 501 28.019 66.538 -26.432 1.00 30.00 C
3
+ HETATM 2 C02 8A7 A 501 28.637 67.025 -27.741 1.00 30.00 C
4
+ HETATM 3 C03 8A7 A 501 29.397 66.275 -28.617 1.00 30.00 C
5
+ HETATM 4 N04 8A7 A 501 29.738 67.059 -29.619 1.00 30.00 N
6
+ HETATM 5 C05 8A7 A 501 29.225 68.257 -29.414 1.00 30.00 C
7
+ HETATM 6 O06 8A7 A 501 28.543 68.255 -28.260 1.00 30.00 O
8
+ HETATM 7 C07 8A7 A 501 29.365 69.350 -30.250 1.00 30.00 C
9
+ HETATM 8 C08 8A7 A 501 29.001 70.607 -29.803 1.00 30.00 C
10
+ HETATM 9 C09 8A7 A 501 29.142 71.706 -30.633 1.00 30.00 C
11
+ HETATM 10 C10 8A7 A 501 29.645 71.545 -31.912 1.00 30.00 C
12
+ HETATM 11 C11 8A7 A 501 30.010 70.288 -32.359 1.00 30.00 C
13
+ HETATM 12 C12 8A7 A 501 29.870 69.190 -31.528 1.00 30.00 C
14
+ HETATM 13 C13 8A7 A 501 29.768 64.811 -28.439 1.00 30.00 C
15
+ HETATM 14 C14 8A7 A 501 28.712 63.899 -29.053 1.00 30.00 C
16
+ HETATM 15 O15 8A7 A 501 27.872 63.464 -28.026 1.00 30.00 O
17
+ HETATM 16 C16 8A7 A 501 26.692 62.861 -28.469 1.00 30.00 C
18
+ HETATM 17 C17 8A7 A 501 26.608 62.351 -29.750 1.00 30.00 C
19
+ HETATM 18 C18 8A7 A 501 25.434 61.750 -30.185 1.00 30.00 C
20
+ HETATM 19 C19 8A7 A 501 24.337 61.660 -29.329 1.00 30.00 C
21
+ HETATM 20 C20 8A7 A 501 24.421 62.163 -28.033 1.00 30.00 C
22
+ HETATM 21 C21 8A7 A 501 25.578 62.758 -27.600 1.00 30.00 C
23
+ HETATM 22 C22 8A7 A 501 25.544 63.236 -26.273 1.00 30.00 C
24
+ HETATM 23 C23 8A7 A 501 24.361 63.039 -25.594 1.00 30.00 C
25
+ HETATM 24 S24 8A7 A 501 23.302 62.232 -26.703 1.00 30.00 S
26
+ HETATM 25 C25 8A7 A 501 23.043 60.995 -29.783 1.00 30.00 C
27
+ HETATM 26 C26 8A7 A 501 22.262 61.865 -30.833 1.00 30.00 C
28
+ HETATM 27 C27 8A7 A 501 21.216 61.030 -31.414 1.00 30.00 C
29
+ HETATM 28 O28 8A7 A 501 21.386 60.079 -32.095 1.00 30.00 O
30
+ HETATM 29 N29 8A7 A 501 19.709 61.633 -30.935 1.00 30.00 N
31
+ HETATM 30 C30 8A7 A 501 19.939 62.895 -30.040 1.00 30.00 C
32
+ HETATM 31 O31 8A7 A 501 19.092 63.495 -29.477 1.00 30.00 O
33
+ HETATM 32 S32 8A7 A 501 21.455 63.224 -30.031 1.00 30.00 S
34
+ CONECT 1 2
35
+ CONECT 2 1 3 6
36
+ CONECT 3 2 4 13
37
+ CONECT 4 3 5
38
+ CONECT 5 4 6 7
39
+ CONECT 6 2 5
40
+ CONECT 7 5 8 12
41
+ CONECT 8 7 9
42
+ CONECT 9 8 10
43
+ CONECT 10 9 11
44
+ CONECT 11 10 12
45
+ CONECT 12 7 11
46
+ CONECT 13 3 14
47
+ CONECT 14 13 15
48
+ CONECT 15 14 16
49
+ CONECT 16 15 17 21
50
+ CONECT 17 16 18
51
+ CONECT 18 17 19
52
+ CONECT 19 18 25 20
53
+ CONECT 20 19 21 24
54
+ CONECT 21 20 16 22
55
+ CONECT 22 21 23
56
+ CONECT 23 22 24
57
+ CONECT 24 20 23
58
+ CONECT 25 19 26
59
+ CONECT 26 25 27 32
60
+ CONECT 27 26 28 29
61
+ CONECT 28 27
62
+ CONECT 29 27 30
63
+ CONECT 30 29 31 32
64
+ CONECT 31 30
65
+ CONECT 32 26 30
66
+ END
20_targets/crystal_ligand/SC6A4_6awp.pdb ADDED
@@ -0,0 +1,46 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CRYST1 129.490 163.860 140.950 90.00 90.00 90.00 C 2 2 21 1
2
+ HETATM 1 C1 FVX A 701 35.825 180.470 143.331 1.00157.72 C
3
+ HETATM 2 O2 FVX A 701 36.053 181.785 143.755 1.00220.54 O
4
+ HETATM 3 C3 FVX A 701 36.319 182.675 142.713 1.00229.78 C
5
+ HETATM 4 C4 FVX A 701 35.136 183.626 142.567 1.00234.11 C
6
+ HETATM 5 C5 FVX A 701 35.180 184.261 141.182 1.00215.01 C
7
+ HETATM 6 C6 FVX A 701 33.965 185.177 141.010 1.00207.04 C
8
+ HETATM 7 C7 FVX A 701 33.833 186.115 142.212 1.00221.50 C
9
+ HETATM 8 N8 FVX A 701 34.682 187.003 142.426 1.00229.15 N
10
+ HETATM 9 O9 FVX A 701 35.782 187.162 141.576 1.00240.18 O
11
+ HETATM 10 C10 FVX A 701 35.764 188.450 141.046 1.00218.24 C
12
+ HETATM 11 C11 FVX A 701 36.463 188.430 139.696 1.00200.87 C
13
+ HETATM 12 N12 FVX A 701 37.760 189.069 139.838 1.00204.72 N
14
+ HETATM 13 C13 FVX A 701 32.652 185.990 143.169 1.00211.35 C
15
+ HETATM 14 C14 FVX A 701 31.776 184.919 143.058 1.00204.79 C
16
+ HETATM 15 C15 FVX A 701 30.703 184.816 143.932 1.00197.57 C
17
+ HETATM 16 C16 FVX A 701 30.504 185.780 144.911 1.00185.70 C
18
+ HETATM 17 C17 FVX A 701 31.381 186.851 145.017 1.00176.65 C
19
+ HETATM 18 C18 FVX A 701 32.454 186.957 144.145 1.00193.31 C
20
+ HETATM 19 C19 FVX A 701 29.316 185.665 145.871 1.00189.19 C
21
+ HETATM 20 F20 FVX A 701 28.808 186.910 146.104 1.00190.38 F
22
+ HETATM 21 F21 FVX A 701 28.350 184.875 145.312 1.00177.54 F
23
+ HETATM 22 F22 FVX A 701 29.721 185.132 147.060 1.00193.86 F
24
+ CONECT 1 2
25
+ CONECT 2 1 3
26
+ CONECT 3 2 4
27
+ CONECT 4 3 5
28
+ CONECT 5 4 6
29
+ CONECT 6 5 7
30
+ CONECT 7 6 8 13
31
+ CONECT 8 7 9
32
+ CONECT 9 8 10
33
+ CONECT 10 9 11
34
+ CONECT 11 10 12
35
+ CONECT 12 11
36
+ CONECT 13 7 14 18
37
+ CONECT 14 13 15
38
+ CONECT 15 14 16
39
+ CONECT 16 15 17 19
40
+ CONECT 17 16 18
41
+ CONECT 18 13 17
42
+ CONECT 19 16 20 21 22
43
+ CONECT 20 19
44
+ CONECT 21 19
45
+ CONECT 22 19
46
+ END
20_targets/crystal_ligand/SRC_4mxo.pdb ADDED
@@ -0,0 +1,74 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CRYST1 41.870 63.185 73.665 79.53 89.31 90.05 P 1 1
2
+ HETATM 1 CAA DB8 A 601 10.683 -40.367 -5.627 1.00 35.24 C
3
+ HETATM 2 CAC DB8 A 601 16.431 -40.060 -3.760 1.00 41.72 C
4
+ HETATM 3 CAG DB8 A 601 9.384 -33.481 -8.931 1.00 27.03 C
5
+ HETATM 4 CAH DB8 A 601 11.869 -33.856 -8.343 1.00 28.35 C
6
+ HETATM 5 CAI DB8 A 601 5.509 -34.940 -9.344 1.00 37.15 C
7
+ HETATM 6 CAJ DB8 A 601 8.173 -35.919 -10.320 1.00 30.11 C
8
+ HETATM 7 CAK DB8 A 601 13.860 -36.747 -6.670 1.00 33.01 C
9
+ HETATM 8 CAL DB8 A 601 11.121 -37.958 -6.802 1.00 31.90 C
10
+ HETATM 9 CAM DB8 A 601 16.924 -39.337 -5.001 1.00 38.93 C
11
+ HETATM 10 CAN DB8 A 601 15.914 -38.250 -5.388 1.00 31.03 C
12
+ HETATM 11 CAO DB8 A 601 21.049 -40.557 -0.343 1.00 56.16 C
13
+ HETATM 12 CAP DB8 A 601 17.456 -40.507 -1.415 1.00 43.76 C
14
+ HETATM 13 CAQ DB8 A 601 18.767 -39.521 -3.147 1.00 48.54 C
15
+ HETATM 14 CAR DB8 A 601 18.727 -41.175 -0.860 1.00 49.42 C
16
+ HETATM 15 CAS DB8 A 601 19.990 -40.191 -2.600 1.00 59.74 C
17
+ HETATM 16 CAX DB8 A 601 7.139 -35.445 -11.283 1.00 35.35 C
18
+ HETATM 17 CAY DB8 A 601 5.818 -34.957 -10.798 1.00 37.92 C
19
+ HETATM 18 CAZ DB8 A 601 6.536 -35.409 -8.378 1.00 32.75 C
20
+ HETATM 19 NAD DB8 A 601 8.549 -32.810 -9.319 1.00 28.99 N
21
+ HETATM 20 NAT DB8 A 601 12.943 -34.658 -7.852 1.00 30.45 N
22
+ HETATM 21 NAU DB8 A 601 8.847 -36.347 -7.895 1.00 32.72 N
23
+ HETATM 22 OAV DB8 A 601 11.981 -39.887 -5.525 1.00 41.17 O
24
+ HETATM 23 OAW DB8 A 601 14.615 -38.774 -5.378 1.00 30.65 O
25
+ HETATM 24 CBA DB8 A 601 10.470 -34.375 -8.426 1.00 26.47 C
26
+ HETATM 25 CBB DB8 A 601 7.858 -35.899 -8.855 1.00 32.22 C
27
+ HETATM 26 CBC DB8 A 601 12.239 -38.670 -6.104 1.00 33.79 C
28
+ HETATM 27 CBD DB8 A 601 13.593 -38.083 -6.036 1.00 33.97 C
29
+ HETATM 28 CBE DB8 A 601 10.196 -35.792 -7.968 1.00 30.40 C
30
+ HETATM 29 CBF DB8 A 601 12.747 -36.010 -7.403 1.00 31.90 C
31
+ HETATM 30 CBG DB8 A 601 11.370 -36.627 -7.455 1.00 31.93 C
32
+ HETATM 31 NBH DB8 A 601 17.601 -40.322 -2.860 1.00 46.45 N
33
+ HETATM 32 NBI DB8 A 601 19.871 -40.365 -1.181 1.00 58.88 N
34
+ HETATM 33 CL1 DB8 A 601 4.642 -34.418 -11.931 1.00 48.49 CL
35
+ HETATM 34 CL2 DB8 A 601 6.200 -35.389 -6.685 1.00 34.14 CL
36
+ HETATM 35 C01 DB8 A 601 8.729 -35.767 -12.963 1.00 39.30 C
37
+ HETATM 36 O02 DB8 A 601 7.420 -35.465 -12.617 1.00 37.60 O
38
+ CONECT 1 22
39
+ CONECT 2 9 31
40
+ CONECT 3 24 19
41
+ CONECT 4 20 24
42
+ CONECT 5 17 18
43
+ CONECT 6 16 25
44
+ CONECT 7 27 29
45
+ CONECT 8 26 30
46
+ CONECT 9 2 10
47
+ CONECT 10 9 23
48
+ CONECT 11 32
49
+ CONECT 12 14 31
50
+ CONECT 13 15 31
51
+ CONECT 14 12 32
52
+ CONECT 15 13 32
53
+ CONECT 16 6 17 36
54
+ CONECT 17 5 16 33
55
+ CONECT 18 5 25 34
56
+ CONECT 19 3
57
+ CONECT 20 4 29
58
+ CONECT 21 25 28
59
+ CONECT 22 1 26
60
+ CONECT 23 10 27
61
+ CONECT 24 3 4 28
62
+ CONECT 25 6 18 21
63
+ CONECT 26 8 22 27
64
+ CONECT 27 7 23 26
65
+ CONECT 28 21 24 30
66
+ CONECT 29 7 20 30
67
+ CONECT 30 8 28 29
68
+ CONECT 31 2 12 13
69
+ CONECT 32 11 14 15
70
+ CONECT 33 17
71
+ CONECT 34 18
72
+ CONECT 35 36
73
+ CONECT 36 16 35
74
+ END
20_targets/docked/PDE4A_docked.txt ADDED
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20_targets/drugs_filtered/DHPS_ECOLI.csv ADDED
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20_targets/drugs_filtered/DYR_HUMAN.csv ADDED
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20_targets/drugs_filtered/EGFR_HUMAN.csv ADDED
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20_targets/proteins/ACES_8dt5.pdb ADDED
The diff for this file is too large to render. See raw diff
 
20_targets/proteins/ACE_1uze.pdb ADDED
The diff for this file is too large to render. See raw diff
 
20_targets/proteins/ADRB2_4ldo.pdb ADDED
The diff for this file is too large to render. See raw diff
 
20_targets/proteins/AOFB_2c66.pdb ADDED
The diff for this file is too large to render. See raw diff
 
20_targets/proteins/BCL2_6o0k.pdb ADDED
The diff for this file is too large to render. See raw diff
 
20_targets/proteins/CAH2_5gmm.pdb ADDED
The diff for this file is too large to render. See raw diff
 
20_targets/proteins/CLTR1_6rz5.pdb ADDED
The diff for this file is too large to render. See raw diff