linbc20 commited on
Commit
551ad48
·
verified ·
1 Parent(s): 34d06af

Add batch 10

Browse files
Files changed (49) hide show
  1. .gitattributes +14 -0
  2. 5scl__1__1.A__1.I/ligand.sdf +46 -0
  3. 5scl__1__1.A__1.I/receptor_holo_prot_msa.a3m +3 -0
  4. 5scl__1__1.A__1.I/receptor_holo_prot_system.cif +0 -0
  5. 5scl__1__1.A__1.K/ligand.sdf +52 -0
  6. 5scl__1__1.A__1.K/receptor_holo_prot_msa.a3m +3 -0
  7. 5scl__1__1.A__1.K/receptor_holo_prot_system.cif +0 -0
  8. 5scl__1__1.B__1.N/ligand.sdf +46 -0
  9. 5scl__1__1.B__1.N/receptor_holo_prot_msa.a3m +3 -0
  10. 5scl__1__1.B__1.N/receptor_holo_prot_system.cif +0 -0
  11. 5scl__1__1.B__1.P/ligand.sdf +52 -0
  12. 5scl__1__1.B__1.P/receptor_holo_prot_msa.a3m +3 -0
  13. 5scl__1__1.B__1.P/receptor_holo_prot_system.cif +0 -0
  14. 5scl__1__1.C__1.S/ligand.sdf +46 -0
  15. 5scl__1__1.C__1.S/receptor_holo_prot_msa.a3m +3 -0
  16. 5scl__1__1.C__1.S/receptor_holo_prot_system.cif +0 -0
  17. 5scl__1__1.C__1.U/ligand.sdf +52 -0
  18. 5scl__1__1.C__1.U/receptor_holo_prot_msa.a3m +3 -0
  19. 5scl__1__1.C__1.U/receptor_holo_prot_system.cif +0 -0
  20. 5scl__1__1.D__1.X/ligand.sdf +46 -0
  21. 5scl__1__1.D__1.X/receptor_holo_prot_msa.a3m +3 -0
  22. 5scl__1__1.D__1.X/receptor_holo_prot_system.cif +0 -0
  23. 5scl__2__1.E__1.BA/ligand.sdf +46 -0
  24. 5scl__2__1.E__1.BA/receptor_holo_prot_msa.a3m +3 -0
  25. 5scl__2__1.E__1.BA/receptor_holo_prot_system.cif +0 -0
  26. 5scl__2__1.E__1.DA/ligand.sdf +52 -0
  27. 5scl__2__1.E__1.DA/receptor_holo_prot_msa.a3m +3 -0
  28. 5scl__2__1.E__1.DA/receptor_holo_prot_system.cif +0 -0
  29. 5scl__2__1.F__1.GA/ligand.sdf +46 -0
  30. 5scl__2__1.F__1.GA/receptor_holo_prot_msa.a3m +3 -0
  31. 5scl__2__1.F__1.GA/receptor_holo_prot_system.cif +0 -0
  32. 5scl__2__1.F__1.IA/ligand.sdf +52 -0
  33. 5scl__2__1.F__1.IA/receptor_holo_prot_msa.a3m +3 -0
  34. 5scl__2__1.F__1.IA/receptor_holo_prot_system.cif +0 -0
  35. 5scl__2__1.G__1.LA/ligand.sdf +46 -0
  36. 5scl__2__1.G__1.LA/receptor_holo_prot_msa.a3m +3 -0
  37. 5scl__2__1.G__1.LA/receptor_holo_prot_system.cif +0 -0
  38. 5scl__2__1.G__1.NA/ligand.sdf +52 -0
  39. 5scl__2__1.G__1.NA/receptor_holo_prot_msa.a3m +3 -0
  40. 5scl__2__1.G__1.NA/receptor_holo_prot_system.cif +0 -0
  41. 5scl__2__1.H__1.QA/ligand.sdf +46 -0
  42. 5scl__2__1.H__1.QA/receptor_holo_prot_msa.a3m +3 -0
  43. 5scl__2__1.H__1.QA/receptor_holo_prot_system.cif +0 -0
  44. 5sdc__1__1.A__1.C/ligand.sdf +42 -0
  45. 5sdc__1__1.A__1.C/receptor_holo_prot_msa.a3m +0 -0
  46. 5sdc__1__1.A__1.C/receptor_holo_prot_system.cif +0 -0
  47. 5sdc__1__1.B__1.F/ligand.sdf +42 -0
  48. 5sdc__1__1.B__1.F/receptor_holo_prot_msa.a3m +0 -0
  49. 5sdc__1__1.B__1.F/receptor_holo_prot_system.cif +0 -0
.gitattributes CHANGED
@@ -202,3 +202,17 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
202
  5sck__2__1.F__1.FA/receptor_holo_prot_msa.a3m filter=lfs diff=lfs merge=lfs -text
203
  5sck__2__1.G__1.KA/receptor_holo_prot_msa.a3m filter=lfs diff=lfs merge=lfs -text
204
  5sck__2__1.H__1.PA/receptor_holo_prot_msa.a3m filter=lfs diff=lfs merge=lfs -text
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
202
  5sck__2__1.F__1.FA/receptor_holo_prot_msa.a3m filter=lfs diff=lfs merge=lfs -text
203
  5sck__2__1.G__1.KA/receptor_holo_prot_msa.a3m filter=lfs diff=lfs merge=lfs -text
204
  5sck__2__1.H__1.PA/receptor_holo_prot_msa.a3m filter=lfs diff=lfs merge=lfs -text
205
+ 5scl__1__1.A__1.I/receptor_holo_prot_msa.a3m filter=lfs diff=lfs merge=lfs -text
206
+ 5scl__1__1.A__1.K/receptor_holo_prot_msa.a3m filter=lfs diff=lfs merge=lfs -text
207
+ 5scl__1__1.B__1.N/receptor_holo_prot_msa.a3m filter=lfs diff=lfs merge=lfs -text
208
+ 5scl__1__1.B__1.P/receptor_holo_prot_msa.a3m filter=lfs diff=lfs merge=lfs -text
209
+ 5scl__1__1.C__1.S/receptor_holo_prot_msa.a3m filter=lfs diff=lfs merge=lfs -text
210
+ 5scl__1__1.C__1.U/receptor_holo_prot_msa.a3m filter=lfs diff=lfs merge=lfs -text
211
+ 5scl__1__1.D__1.X/receptor_holo_prot_msa.a3m filter=lfs diff=lfs merge=lfs -text
212
+ 5scl__2__1.E__1.BA/receptor_holo_prot_msa.a3m filter=lfs diff=lfs merge=lfs -text
213
+ 5scl__2__1.E__1.DA/receptor_holo_prot_msa.a3m filter=lfs diff=lfs merge=lfs -text
214
+ 5scl__2__1.F__1.GA/receptor_holo_prot_msa.a3m filter=lfs diff=lfs merge=lfs -text
215
+ 5scl__2__1.F__1.IA/receptor_holo_prot_msa.a3m filter=lfs diff=lfs merge=lfs -text
216
+ 5scl__2__1.G__1.LA/receptor_holo_prot_msa.a3m filter=lfs diff=lfs merge=lfs -text
217
+ 5scl__2__1.G__1.NA/receptor_holo_prot_msa.a3m filter=lfs diff=lfs merge=lfs -text
218
+ 5scl__2__1.H__1.QA/receptor_holo_prot_msa.a3m filter=lfs diff=lfs merge=lfs -text
5scl__1__1.A__1.I/ligand.sdf ADDED
@@ -0,0 +1,46 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1.I
2
+ RDKit 3D
3
+
4
+ 20 20 0 0 1 0 0 0 0 0999 V2000
5
+ -17.4280 -23.2290 28.2690 P 0 0 2 0 0 0 0 0 0 0 0 0
6
+ -18.3520 -23.8680 27.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -17.1740 -24.0760 29.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -17.7870 -21.8250 28.7600 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -16.0260 -23.1020 27.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -14.8360 -22.5820 28.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -13.6820 -23.1080 27.2200 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ -12.5030 -22.5290 27.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -13.9090 -22.8540 25.7140 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ -13.5960 -21.5250 25.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -13.0010 -23.8850 25.0960 C 0 0 2 0 0 0 0 0 0 0 0 0
16
+ -13.3200 -24.1680 23.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -13.3380 -25.0810 25.9770 C 0 0 2 0 0 0 0 0 0 0 0 0
18
+ -13.5880 -24.5330 27.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -12.2710 -26.1400 26.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -12.9100 -27.4270 26.0420 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -12.1440 -28.6660 25.4340 P 0 0 2 0 0 0 0 0 0 0 0 0
22
+ -11.9180 -28.4200 23.9490 O 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -13.0520 -29.8520 25.5800 O 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -10.8950 -28.8380 26.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1 2 2 0
26
+ 1 3 1 1
27
+ 1 4 1 0
28
+ 1 5 1 0
29
+ 5 6 1 0
30
+ 6 7 1 0
31
+ 7 8 1 1
32
+ 7 9 1 0
33
+ 7 14 1 0
34
+ 9 10 1 6
35
+ 9 11 1 0
36
+ 11 12 1 6
37
+ 11 13 1 0
38
+ 13 14 1 0
39
+ 13 15 1 1
40
+ 15 16 1 0
41
+ 16 17 1 0
42
+ 17 18 2 0
43
+ 17 19 1 6
44
+ 17 20 1 0
45
+ M END
46
+ $$$$
5scl__1__1.A__1.I/receptor_holo_prot_msa.a3m ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c98682faacee04fbf5b1bcb36ff29315a76a6ad115f98c16b85f30ef86f223ee
3
+ size 13179246
5scl__1__1.A__1.I/receptor_holo_prot_system.cif ADDED
The diff for this file is too large to render. See raw diff
 
5scl__1__1.A__1.K/ligand.sdf ADDED
@@ -0,0 +1,52 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1.K
2
+ RDKit 3D
3
+
4
+ 22 24 0 0 0 0 0 0 0 0999 V2000
5
+ -10.9740 -61.0810 41.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -13.4000 -60.8840 42.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -10.9160 -62.3740 42.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -9.8530 -60.6110 41.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -12.0750 -62.9570 43.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -9.7910 -63.1720 42.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -8.7430 -61.4580 40.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -14.4630 -62.7390 43.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -15.7440 -60.8050 43.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ -15.6650 -62.0550 43.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -8.7220 -62.7670 41.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -12.2230 -60.2730 42.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ -13.3230 -62.1670 43.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -14.6200 -60.2070 42.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -8.2530 -65.2800 41.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -6.8670 -63.6500 39.9150 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -7.6660 -61.0060 40.2550 O 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -9.8150 -59.3360 40.6990 O 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -6.6010 -64.0480 42.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -12.2870 -59.1330 41.5940 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -12.0020 -64.0670 43.7210 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -7.5120 -64.0340 41.1580 S 0 0 1 0 0 0 0 0 0 0 0 0
27
+ 1 3 1 0
28
+ 1 4 2 0
29
+ 1 12 1 0
30
+ 2 12 1 0
31
+ 2 13 2 0
32
+ 2 14 1 0
33
+ 3 5 1 0
34
+ 3 6 2 0
35
+ 4 7 1 0
36
+ 4 18 1 0
37
+ 5 13 1 0
38
+ 5 21 2 0
39
+ 6 11 1 0
40
+ 7 11 2 0
41
+ 7 17 1 0
42
+ 8 10 2 0
43
+ 8 13 1 0
44
+ 9 10 1 0
45
+ 9 14 2 0
46
+ 11 22 1 0
47
+ 12 20 2 0
48
+ 22 15 1 6
49
+ 16 22 2 0
50
+ 19 22 2 0
51
+ M END
52
+ $$$$
5scl__1__1.A__1.K/receptor_holo_prot_msa.a3m ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c98682faacee04fbf5b1bcb36ff29315a76a6ad115f98c16b85f30ef86f223ee
3
+ size 13179246
5scl__1__1.A__1.K/receptor_holo_prot_system.cif ADDED
The diff for this file is too large to render. See raw diff
 
5scl__1__1.B__1.N/ligand.sdf ADDED
@@ -0,0 +1,46 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1.N
2
+ RDKit 3D
3
+
4
+ 20 20 0 0 1 0 0 0 0 0999 V2000
5
+ -2.2650 0.6400 25.4740 P 0 0 1 0 0 0 0 0 0 0 0 0
6
+ -1.7120 1.0780 24.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -1.7110 1.5950 26.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -3.7690 0.4490 25.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -1.6310 -0.7600 25.8310 O 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -1.8760 -1.9490 25.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -0.7320 -2.8980 25.4550 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ -0.9430 -4.0960 24.7590 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -0.6560 -3.0880 26.9800 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ -1.6490 -3.9730 27.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 0.7690 -3.5790 27.1360 C 0 0 2 0 0 0 0 0 0 0 0 0
16
+ 1.2670 -3.4140 28.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 1.4910 -2.6250 26.1950 C 0 0 2 0 0 0 0 0 0 0 0 0
18
+ 0.5570 -2.3680 25.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 2.8070 -3.1390 25.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 3.7190 -2.0290 25.5950 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 5.2970 -2.2580 25.7630 P 0 0 1 0 0 0 0 0 0 0 0 0
22
+ 5.6710 -3.2570 24.6370 O 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 5.9560 -0.9640 25.5940 O 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 5.5650 -2.9200 27.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1 2 2 0
26
+ 1 3 1 1
27
+ 1 4 1 0
28
+ 1 5 1 0
29
+ 5 6 1 0
30
+ 6 7 1 0
31
+ 7 8 1 6
32
+ 7 9 1 0
33
+ 7 14 1 0
34
+ 9 10 1 6
35
+ 9 11 1 0
36
+ 11 12 1 1
37
+ 11 13 1 0
38
+ 13 14 1 0
39
+ 13 15 1 6
40
+ 15 16 1 0
41
+ 16 17 1 0
42
+ 17 18 2 0
43
+ 17 19 1 6
44
+ 17 20 1 0
45
+ M END
46
+ $$$$
5scl__1__1.B__1.N/receptor_holo_prot_msa.a3m ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c98682faacee04fbf5b1bcb36ff29315a76a6ad115f98c16b85f30ef86f223ee
3
+ size 13179246
5scl__1__1.B__1.N/receptor_holo_prot_system.cif ADDED
The diff for this file is too large to render. See raw diff
 
5scl__1__1.B__1.P/ligand.sdf ADDED
@@ -0,0 +1,52 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1.P
2
+ RDKit 3D
3
+
4
+ 22 24 0 0 0 0 0 0 0 0999 V2000
5
+ 31.0090 11.9340 3.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 30.2080 14.3260 2.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 29.9950 11.7230 4.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 31.9470 10.9000 2.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 29.0440 12.8000 4.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 29.9130 10.5010 4.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 31.8640 9.6880 3.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 28.4400 15.1990 4.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 29.5830 16.6410 2.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 28.6380 16.4500 3.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 30.8220 9.4800 4.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 31.1280 13.2340 2.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 29.2200 14.1230 3.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 30.3710 15.5900 2.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 29.6710 8.2030 6.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 30.0000 7.0460 4.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 32.8260 8.7240 3.3820 O 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 32.9290 11.0550 1.9160 O 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 31.8910 7.5070 5.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 31.9490 13.4090 1.4970 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 28.1230 12.5940 5.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 30.5790 7.9300 5.3030 S 0 0 1 0 0 0 0 0 0 0 0 0
27
+ 1 3 1 0
28
+ 1 4 2 0
29
+ 1 12 1 0
30
+ 2 12 1 0
31
+ 2 13 2 0
32
+ 2 14 1 0
33
+ 3 5 1 0
34
+ 3 6 2 0
35
+ 4 7 1 0
36
+ 4 18 1 0
37
+ 5 13 1 0
38
+ 5 21 2 0
39
+ 6 11 1 0
40
+ 7 11 2 0
41
+ 7 17 1 0
42
+ 8 10 2 0
43
+ 8 13 1 0
44
+ 9 10 1 0
45
+ 9 14 2 0
46
+ 11 22 1 0
47
+ 12 20 2 0
48
+ 22 15 1 1
49
+ 16 22 2 0
50
+ 19 22 2 0
51
+ M END
52
+ $$$$
5scl__1__1.B__1.P/receptor_holo_prot_msa.a3m ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c98682faacee04fbf5b1bcb36ff29315a76a6ad115f98c16b85f30ef86f223ee
3
+ size 13179246
5scl__1__1.B__1.P/receptor_holo_prot_system.cif ADDED
The diff for this file is too large to render. See raw diff
 
5scl__1__1.C__1.S/ligand.sdf ADDED
@@ -0,0 +1,46 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1.S
2
+ RDKit 3D
3
+
4
+ 20 20 0 0 1 0 0 0 0 0999 V2000
5
+ 52.9260 -59.0320 28.3930 P 0 0 1 0 0 0 0 0 0 0 0 0
6
+ 53.5790 -59.6280 27.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 51.8130 -59.9340 28.8440 O 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 53.8890 -58.7330 29.4000 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 52.2490 -57.6470 27.9540 O 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 51.3620 -57.4530 26.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 50.6190 -56.1430 27.1240 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ 49.8240 -55.7960 26.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 51.6170 -55.0440 27.5290 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ 52.3040 -54.5300 26.3980 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 50.6760 -54.1050 28.2380 C 0 0 2 0 0 0 0 0 0 0 0 0
16
+ 51.3780 -53.1960 29.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 49.9430 -55.1080 29.1160 C 0 0 2 0 0 0 0 0 0 0 0 0
18
+ 49.8040 -56.2730 28.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 48.5870 -54.6570 29.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 48.3460 -55.1830 30.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 47.4290 -54.3450 31.9090 P 0 0 1 0 0 0 0 0 0 0 0 0
22
+ 46.0040 -54.3530 31.4360 O 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 47.5550 -54.9960 33.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 48.0480 -53.0190 31.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1 2 2 0
26
+ 1 3 1 1
27
+ 1 4 1 0
28
+ 1 5 1 0
29
+ 5 6 1 0
30
+ 6 7 1 0
31
+ 7 8 1 6
32
+ 7 9 1 0
33
+ 7 14 1 0
34
+ 9 10 1 6
35
+ 9 11 1 0
36
+ 11 12 1 1
37
+ 11 13 1 0
38
+ 13 14 1 0
39
+ 13 15 1 6
40
+ 15 16 1 0
41
+ 16 17 1 0
42
+ 17 18 2 0
43
+ 17 19 1 1
44
+ 17 20 1 0
45
+ M END
46
+ $$$$
5scl__1__1.C__1.S/receptor_holo_prot_msa.a3m ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c98682faacee04fbf5b1bcb36ff29315a76a6ad115f98c16b85f30ef86f223ee
3
+ size 13179246
5scl__1__1.C__1.S/receptor_holo_prot_system.cif ADDED
The diff for this file is too large to render. See raw diff
 
5scl__1__1.C__1.U/ligand.sdf ADDED
@@ -0,0 +1,52 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1.U
2
+ RDKit 3D
3
+
4
+ 22 24 0 0 0 0 0 0 0 0999 V2000
5
+ 21.6130 -68.6720 54.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 22.9590 -70.5250 55.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 22.7420 -68.3260 53.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 20.4360 -67.8880 54.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 23.9990 -69.1050 53.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 22.7020 -67.1980 52.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 20.4070 -66.7910 53.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 25.2660 -70.8970 54.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 24.2650 -72.2120 56.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 25.3510 -71.9010 55.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 21.5630 -66.4120 52.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 21.6780 -69.7980 55.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 24.0710 -70.1990 54.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 23.0700 -71.5330 56.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 21.1770 -63.8510 52.3410 O 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 23.0130 -64.7790 51.0830 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 19.2320 -66.1340 52.9270 O 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 19.3490 -68.1210 54.8650 O 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 20.7360 -65.1620 50.3770 O 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 20.6920 -70.1380 55.7860 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 24.9320 -68.8860 52.7320 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 21.6290 -64.9310 51.4930 S 0 0 1 0 0 0 0 0 0 0 0 0
27
+ 1 3 1 0
28
+ 1 4 2 0
29
+ 1 12 1 0
30
+ 2 12 1 0
31
+ 2 13 2 0
32
+ 2 14 1 0
33
+ 3 5 1 0
34
+ 3 6 2 0
35
+ 4 7 1 0
36
+ 4 18 1 0
37
+ 5 13 1 0
38
+ 5 21 2 0
39
+ 6 11 1 0
40
+ 7 11 2 0
41
+ 7 17 1 0
42
+ 8 10 2 0
43
+ 8 13 1 0
44
+ 9 10 1 0
45
+ 9 14 2 0
46
+ 11 22 1 0
47
+ 12 20 2 0
48
+ 22 15 1 1
49
+ 16 22 2 0
50
+ 19 22 2 0
51
+ M END
52
+ $$$$
5scl__1__1.C__1.U/receptor_holo_prot_msa.a3m ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c98682faacee04fbf5b1bcb36ff29315a76a6ad115f98c16b85f30ef86f223ee
3
+ size 13179246
5scl__1__1.C__1.U/receptor_holo_prot_system.cif ADDED
The diff for this file is too large to render. See raw diff
 
5scl__1__1.D__1.X/ligand.sdf ADDED
@@ -0,0 +1,46 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1.X
2
+ RDKit 3D
3
+
4
+ 20 20 0 0 1 0 0 0 0 0999 V2000
5
+ 55.5160 -48.6170 2.7900 P 0 0 2 0 0 0 0 0 0 0 0 0
6
+ 55.2580 -49.2860 1.4790 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 55.8300 -47.1480 2.6410 O 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 56.6650 -49.2390 3.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 54.1900 -48.7000 3.6120 O 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 54.0290 -48.1930 4.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 52.5230 -47.9890 5.1160 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ 52.3490 -47.5500 6.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 51.7520 -49.2850 4.7770 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ 51.7750 -50.1950 5.8580 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 50.3780 -48.7520 4.5230 C 0 0 2 0 0 0 0 0 0 0 0 0
16
+ 49.5470 -49.6420 3.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 50.7050 -47.5290 3.6830 C 0 0 2 0 0 0 0 0 0 0 0 0
18
+ 51.9550 -47.0330 4.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 49.6320 -46.4740 3.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 49.5240 -45.9140 2.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 48.1240 -45.3040 1.8580 P 0 0 1 0 0 0 0 0 0 0 0 0
22
+ 48.4370 -44.8330 0.4670 O 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 47.0540 -46.3240 1.8490 O 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 47.7270 -44.1330 2.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1 2 2 0
26
+ 1 3 1 6
27
+ 1 4 1 0
28
+ 1 5 1 0
29
+ 5 6 1 0
30
+ 6 7 1 0
31
+ 7 8 1 1
32
+ 7 9 1 0
33
+ 7 14 1 0
34
+ 9 10 1 1
35
+ 9 11 1 0
36
+ 11 12 1 6
37
+ 11 13 1 0
38
+ 13 14 1 0
39
+ 13 15 1 1
40
+ 15 16 1 0
41
+ 16 17 1 0
42
+ 17 18 2 0
43
+ 17 19 1 6
44
+ 17 20 1 0
45
+ M END
46
+ $$$$
5scl__1__1.D__1.X/receptor_holo_prot_msa.a3m ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c98682faacee04fbf5b1bcb36ff29315a76a6ad115f98c16b85f30ef86f223ee
3
+ size 13179246
5scl__1__1.D__1.X/receptor_holo_prot_system.cif ADDED
The diff for this file is too large to render. See raw diff
 
5scl__2__1.E__1.BA/ligand.sdf ADDED
@@ -0,0 +1,46 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1.BA
2
+ RDKit 3D
3
+
4
+ 20 20 0 0 1 0 0 0 0 0999 V2000
5
+ 117.0930 -26.4250 66.0530 P 0 0 1 0 0 0 0 0 0 0 0 0
6
+ 116.9470 -27.3550 64.8860 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 117.9560 -27.1910 67.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 117.4880 -25.0310 65.7060 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 115.6630 -26.2160 66.7610 O 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 114.5230 -25.6130 66.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 113.3080 -26.1000 66.9370 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ 112.1840 -25.4450 66.4050 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 113.5010 -25.8610 68.4470 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ 113.2080 -24.5140 68.7670 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 112.5320 -26.8610 69.0360 C 0 0 2 0 0 0 0 0 0 0 0 0
16
+ 112.8010 -27.1720 70.3940 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 112.8320 -28.0670 68.1560 C 0 0 2 0 0 0 0 0 0 0 0 0
18
+ 113.1400 -27.5190 66.8590 O 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 111.7190 -29.0790 68.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 112.3000 -30.3950 68.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 111.4560 -31.6240 68.6340 P 0 0 1 0 0 0 0 0 0 0 0 0
22
+ 110.2230 -31.7330 67.8570 O 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 112.3130 -32.8540 68.4690 O 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 111.2150 -31.3430 70.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1 2 2 0
26
+ 1 3 1 1
27
+ 1 4 1 0
28
+ 1 5 1 0
29
+ 5 6 1 0
30
+ 6 7 1 0
31
+ 7 8 1 6
32
+ 7 9 1 0
33
+ 7 14 1 0
34
+ 9 10 1 6
35
+ 9 11 1 0
36
+ 11 12 1 1
37
+ 11 13 1 0
38
+ 13 14 1 0
39
+ 13 15 1 6
40
+ 15 16 1 0
41
+ 16 17 1 0
42
+ 17 18 2 0
43
+ 17 19 1 1
44
+ 17 20 1 0
45
+ M END
46
+ $$$$
5scl__2__1.E__1.BA/receptor_holo_prot_msa.a3m ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c98682faacee04fbf5b1bcb36ff29315a76a6ad115f98c16b85f30ef86f223ee
3
+ size 13179246
5scl__2__1.E__1.BA/receptor_holo_prot_system.cif ADDED
The diff for this file is too large to render. See raw diff
 
5scl__2__1.E__1.DA/ligand.sdf ADDED
@@ -0,0 +1,52 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1.DA
2
+ RDKit 3D
3
+
4
+ 22 24 0 0 0 0 0 0 0 0999 V2000
5
+ 108.6740 -64.3270 50.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 111.0260 -64.7280 49.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 109.1230 -63.1460 51.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 107.3240 -64.7350 50.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 110.5360 -62.7180 51.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 108.2370 -62.3790 52.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 106.4390 -63.9260 51.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 112.8420 -63.2930 50.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 113.2960 -65.2510 49.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 113.7410 -64.1390 49.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 106.9060 -62.7430 52.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 109.6050 -65.1420 49.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 111.4770 -63.5780 50.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 111.9460 -65.5480 49.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 105.1170 -62.5590 54.0270 O 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 105.0440 -60.9510 52.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 105.1220 -64.2970 51.6480 O 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 106.8950 -65.9680 50.4210 O 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 106.7750 -60.8030 53.8880 O 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 109.2140 -66.1240 49.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 110.9170 -61.6900 51.7210 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 105.8800 -61.6750 53.1570 S 0 0 2 0 0 0 0 0 0 0 0 0
27
+ 1 3 1 0
28
+ 1 4 2 0
29
+ 1 12 1 0
30
+ 2 12 1 0
31
+ 2 13 2 0
32
+ 2 14 1 0
33
+ 3 5 1 0
34
+ 3 6 2 0
35
+ 4 7 1 0
36
+ 4 18 1 0
37
+ 5 13 1 0
38
+ 5 21 2 0
39
+ 6 11 1 0
40
+ 7 11 2 0
41
+ 7 17 1 0
42
+ 8 10 2 0
43
+ 8 13 1 0
44
+ 9 10 1 0
45
+ 9 14 2 0
46
+ 11 22 1 0
47
+ 12 20 2 0
48
+ 22 15 1 1
49
+ 16 22 2 0
50
+ 19 22 2 0
51
+ M END
52
+ $$$$
5scl__2__1.E__1.DA/receptor_holo_prot_msa.a3m ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c98682faacee04fbf5b1bcb36ff29315a76a6ad115f98c16b85f30ef86f223ee
3
+ size 13179246
5scl__2__1.E__1.DA/receptor_holo_prot_system.cif ADDED
The diff for this file is too large to render. See raw diff
 
5scl__2__1.F__1.GA/ligand.sdf ADDED
@@ -0,0 +1,46 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1.GA
2
+ RDKit 3D
3
+
4
+ 20 20 0 0 1 0 0 0 0 0999 V2000
5
+ 102.3450 -1.8380 68.4710 P 0 0 2 0 0 0 0 0 0 0 0 0
6
+ 101.8700 -0.8850 67.4230 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 101.7970 -1.4790 69.8570 O 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 103.8570 -2.0500 68.6240 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 101.7300 -3.2400 68.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 101.8890 -4.4260 68.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 100.7460 -5.3600 68.3940 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ 100.9510 -6.5930 69.0460 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 100.6920 -5.5090 66.8590 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ 101.6600 -6.4250 66.3730 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 99.2580 -5.9650 66.6800 C 0 0 2 0 0 0 0 0 0 0 0 0
16
+ 98.7810 -5.7980 65.3520 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 98.5430 -5.0200 67.6370 C 0 0 2 0 0 0 0 0 0 0 0 0
18
+ 99.4590 -4.8250 68.7300 O 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 97.2130 -5.5170 68.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 96.3160 -4.3890 68.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 94.7250 -4.6240 68.0120 P 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 94.5560 -5.2560 66.6090 O 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 94.0630 -3.2720 68.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 94.2900 -5.5360 69.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1 2 2 0
26
+ 1 3 1 1
27
+ 1 4 1 0
28
+ 1 5 1 0
29
+ 5 6 1 0
30
+ 6 7 1 0
31
+ 7 8 1 1
32
+ 7 9 1 0
33
+ 7 14 1 0
34
+ 9 10 1 1
35
+ 9 11 1 0
36
+ 11 12 1 6
37
+ 11 13 1 0
38
+ 13 14 1 0
39
+ 13 15 1 1
40
+ 15 16 1 0
41
+ 16 17 1 0
42
+ 17 18 2 0
43
+ 17 19 1 6
44
+ 17 20 1 0
45
+ M END
46
+ $$$$
5scl__2__1.F__1.GA/receptor_holo_prot_msa.a3m ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c98682faacee04fbf5b1bcb36ff29315a76a6ad115f98c16b85f30ef86f223ee
3
+ size 13179246
5scl__2__1.F__1.GA/receptor_holo_prot_system.cif ADDED
The diff for this file is too large to render. See raw diff
 
5scl__2__1.F__1.IA/ligand.sdf ADDED
@@ -0,0 +1,52 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1.IA
2
+ RDKit 3D
3
+
4
+ 22 24 0 0 0 0 0 0 0 0999 V2000
5
+ 69.2550 9.9530 90.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 70.0080 12.3610 91.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 70.2740 9.7600 89.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 68.3800 8.8780 91.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 71.1950 10.8590 89.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 70.4030 8.5240 89.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 68.4950 7.6580 90.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 71.8170 13.2500 89.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 70.6420 14.6740 91.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 71.6130 14.4950 90.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 69.5250 7.4800 89.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 69.0830 11.2630 91.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 71.0150 12.1710 90.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 69.8420 13.6170 91.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 70.5460 6.2720 87.5230 O 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 70.3190 5.0270 89.5750 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 67.5360 6.7010 90.7130 O 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 67.4610 8.9690 92.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 68.3610 5.5780 88.2880 O 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 68.1690 11.4600 92.3660 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 72.0570 10.6980 88.7290 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 69.7010 5.9660 88.6670 S 0 0 1 0 0 0 0 0 0 0 0 0
27
+ 1 3 1 0
28
+ 1 4 2 0
29
+ 1 12 1 0
30
+ 2 12 1 0
31
+ 2 13 2 0
32
+ 2 14 1 0
33
+ 3 5 1 0
34
+ 3 6 2 0
35
+ 4 7 1 0
36
+ 4 18 1 0
37
+ 5 13 1 0
38
+ 5 21 2 0
39
+ 6 11 1 0
40
+ 7 11 2 0
41
+ 7 17 1 0
42
+ 8 10 2 0
43
+ 8 13 1 0
44
+ 9 10 1 0
45
+ 9 14 2 0
46
+ 11 22 1 0
47
+ 12 20 2 0
48
+ 22 15 1 6
49
+ 16 22 2 0
50
+ 19 22 2 0
51
+ M END
52
+ $$$$
5scl__2__1.F__1.IA/receptor_holo_prot_msa.a3m ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c98682faacee04fbf5b1bcb36ff29315a76a6ad115f98c16b85f30ef86f223ee
3
+ size 13179246
5scl__2__1.F__1.IA/receptor_holo_prot_system.cif ADDED
The diff for this file is too large to render. See raw diff
 
5scl__2__1.G__1.LA/ligand.sdf ADDED
@@ -0,0 +1,46 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1.LA
2
+ RDKit 3D
3
+
4
+ 20 20 0 0 1 0 0 0 0 0999 V2000
5
+ 45.4230 -59.7110 65.3580 P 0 0 2 0 0 0 0 0 0 0 0 0
6
+ 44.4910 -59.4030 64.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 46.6020 -60.5640 64.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 44.7520 -60.2850 66.6290 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 46.0080 -58.3200 65.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 47.0580 -58.2450 66.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 47.7630 -56.9130 66.6320 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ 48.5280 -56.6970 67.7990 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 46.7690 -55.7620 66.3570 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ 46.2040 -55.1800 67.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 47.6890 -54.8130 65.6350 C 0 0 2 0 0 0 0 0 0 0 0 0
16
+ 46.9620 -53.8430 64.9070 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 48.3920 -55.7670 64.6890 C 0 0 2 0 0 0 0 0 0 0 0 0
18
+ 48.5980 -56.9620 65.4660 O 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 49.6960 -55.2290 64.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 49.9540 -55.8040 62.8720 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 50.7770 -54.8900 61.8350 P 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 50.7320 -55.5910 60.4900 O 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 52.2660 -54.8730 62.2780 O 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 50.1680 -53.5900 61.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1 2 2 0
26
+ 1 3 1 6
27
+ 1 4 1 0
28
+ 1 5 1 0
29
+ 5 6 1 0
30
+ 6 7 1 0
31
+ 7 8 1 1
32
+ 7 9 1 0
33
+ 7 14 1 0
34
+ 9 10 1 1
35
+ 9 11 1 0
36
+ 11 12 1 6
37
+ 11 13 1 0
38
+ 13 14 1 0
39
+ 13 15 1 1
40
+ 15 16 1 0
41
+ 16 17 1 0
42
+ 17 18 2 0
43
+ 17 19 1 1
44
+ 17 20 1 0
45
+ M END
46
+ $$$$
5scl__2__1.G__1.LA/receptor_holo_prot_msa.a3m ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c98682faacee04fbf5b1bcb36ff29315a76a6ad115f98c16b85f30ef86f223ee
3
+ size 13179246
5scl__2__1.G__1.LA/receptor_holo_prot_system.cif ADDED
The diff for this file is too large to render. See raw diff
 
5scl__2__1.G__1.NA/ligand.sdf ADDED
@@ -0,0 +1,52 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1.NA
2
+ RDKit 3D
3
+
4
+ 22 24 0 0 0 0 0 0 0 0999 V2000
5
+ 75.8900 -69.5480 38.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 74.3060 -71.2980 37.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 74.8620 -69.1180 39.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 77.1350 -68.8510 38.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 73.5390 -69.7770 39.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 75.0600 -68.0150 40.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 77.3090 -67.7420 39.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 72.0290 -71.4460 38.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 72.7730 -72.8790 36.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 71.7790 -72.4440 37.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 76.2600 -67.3190 40.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 75.6470 -70.6670 37.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 73.2940 -70.8660 38.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 74.0350 -72.3170 37.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 76.5370 -64.7490 40.8580 O 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 75.1580 -65.9030 42.4760 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 78.4820 -67.0370 39.8120 O 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 78.1700 -69.2380 38.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 77.5670 -66.1740 42.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 76.5230 -71.0610 37.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 72.6790 -69.4460 40.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 76.3850 -65.9260 41.7050 S 0 0 1 0 0 0 0 0 0 0 0 0
27
+ 1 3 1 0
28
+ 1 4 2 0
29
+ 1 12 1 0
30
+ 2 12 1 0
31
+ 2 13 2 0
32
+ 2 14 1 0
33
+ 3 5 1 0
34
+ 3 6 2 0
35
+ 4 7 1 0
36
+ 4 18 1 0
37
+ 5 13 1 0
38
+ 5 21 2 0
39
+ 6 11 1 0
40
+ 7 11 2 0
41
+ 7 17 1 0
42
+ 8 10 2 0
43
+ 8 13 1 0
44
+ 9 10 1 0
45
+ 9 14 2 0
46
+ 11 22 1 0
47
+ 12 20 2 0
48
+ 22 15 1 6
49
+ 16 22 2 0
50
+ 19 22 2 0
51
+ M END
52
+ $$$$
5scl__2__1.G__1.NA/receptor_holo_prot_msa.a3m ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c98682faacee04fbf5b1bcb36ff29315a76a6ad115f98c16b85f30ef86f223ee
3
+ size 13179246
5scl__2__1.G__1.NA/receptor_holo_prot_system.cif ADDED
The diff for this file is too large to render. See raw diff
 
5scl__2__1.H__1.QA/ligand.sdf ADDED
@@ -0,0 +1,46 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1.QA
2
+ RDKit 3D
3
+
4
+ 20 20 0 0 1 0 0 0 0 0999 V2000
5
+ 43.6840 -49.9040 91.3230 P 0 0 1 0 0 0 0 0 0 0 0 0
6
+ 42.5480 -50.5170 90.5260 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 43.4110 -48.4710 91.6160 O 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 43.9330 -50.7250 92.5510 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 44.9940 -50.0100 90.4750 O 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 45.1200 -49.4010 89.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 46.6260 -49.2420 88.9470 C 0 0 2 0 0 0 0 0 0 0 0 0
12
+ 46.7810 -48.7540 87.6360 O 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 47.3800 -50.5620 89.2150 C 0 0 1 0 0 0 0 0 0 0 0 0
14
+ 47.2990 -51.4460 88.1130 O 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 48.7820 -50.0570 89.4530 C 0 0 2 0 0 0 0 0 0 0 0 0
16
+ 49.5880 -50.9930 90.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 48.4910 -48.8690 90.3480 C 0 0 2 0 0 0 0 0 0 0 0 0
18
+ 47.2380 -48.3350 89.8740 O 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 49.5650 -47.8180 90.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 49.7080 -47.3300 91.6970 O 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 51.1130 -46.7740 92.2060 P 0 0 2 0 0 0 0 0 0 0 0 0
22
+ 51.4670 -45.5740 91.3310 O 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 52.1690 -47.7540 92.1360 O 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 50.7980 -46.3240 93.6090 O 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1 2 2 0
26
+ 1 3 1 1
27
+ 1 4 1 0
28
+ 1 5 1 0
29
+ 5 6 1 0
30
+ 6 7 1 0
31
+ 7 8 1 6
32
+ 7 9 1 0
33
+ 7 14 1 0
34
+ 9 10 1 6
35
+ 9 11 1 0
36
+ 11 12 1 1
37
+ 11 13 1 0
38
+ 13 14 1 0
39
+ 13 15 1 6
40
+ 15 16 1 0
41
+ 16 17 1 0
42
+ 17 18 2 0
43
+ 17 19 1 1
44
+ 17 20 1 0
45
+ M END
46
+ $$$$
5scl__2__1.H__1.QA/receptor_holo_prot_msa.a3m ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c98682faacee04fbf5b1bcb36ff29315a76a6ad115f98c16b85f30ef86f223ee
3
+ size 13179246
5scl__2__1.H__1.QA/receptor_holo_prot_system.cif ADDED
The diff for this file is too large to render. See raw diff
 
5sdc__1__1.A__1.C/ligand.sdf ADDED
@@ -0,0 +1,42 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1.C
2
+ RDKit 3D
3
+
4
+ 17 19 0 0 0 0 0 0 0 0999 V2000
5
+ 9.8750 17.7780 39.1440 N 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 9.5150 19.1830 38.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 9.7520 17.0200 37.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 8.3040 17.0180 37.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 11.2050 17.6310 39.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 10.9380 16.7620 40.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 10.2210 16.1050 42.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 9.8420 18.6150 44.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 9.7750 16.2100 44.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 6.2300 18.3790 37.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 10.4800 17.2410 42.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 10.2770 18.5140 42.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 9.5770 17.4770 44.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 7.7270 18.4200 37.2830 C 0 0 1 0 0 0 0 0 0 0 0 0
19
+ 8.0620 19.2940 38.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 10.8870 15.3970 40.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 10.4890 14.9980 42.2320 N 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 1 2 1 0
23
+ 1 3 1 0
24
+ 1 5 1 0
25
+ 2 15 1 0
26
+ 3 4 1 0
27
+ 4 14 1 0
28
+ 5 6 1 0
29
+ 6 11 1 0
30
+ 6 16 2 0
31
+ 7 9 1 0
32
+ 7 11 2 0
33
+ 7 17 1 0
34
+ 8 12 2 0
35
+ 8 13 1 0
36
+ 9 13 2 0
37
+ 14 10 1 1
38
+ 11 12 1 0
39
+ 14 15 1 0
40
+ 16 17 1 0
41
+ M END
42
+ $$$$
5sdc__1__1.A__1.C/receptor_holo_prot_msa.a3m ADDED
The diff for this file is too large to render. See raw diff
 
5sdc__1__1.A__1.C/receptor_holo_prot_system.cif ADDED
The diff for this file is too large to render. See raw diff
 
5sdc__1__1.B__1.F/ligand.sdf ADDED
@@ -0,0 +1,42 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1.F
2
+ RDKit 3D
3
+
4
+ 17 19 0 0 0 0 0 0 0 0999 V2000
5
+ 7.2480 14.9070 -2.7780 N 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 7.8930 14.8840 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 5.8450 15.3370 -2.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 5.6380 16.5190 -1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 7.3830 13.6190 -3.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 8.2230 13.9250 -4.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 8.8500 14.6250 -6.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 6.3280 14.9340 -7.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 8.7290 15.0620 -8.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 6.7080 18.4360 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 7.7260 14.3540 -5.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 6.4480 14.5100 -6.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 7.4570 15.2140 -8.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 6.9330 17.2420 -1.4190 C 0 0 1 0 0 0 0 0 0 0 0 0
19
+ 7.9560 16.2730 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 9.5860 14.0020 -4.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 9.9680 14.3970 -5.9830 N 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 1 2 1 0
23
+ 1 3 1 0
24
+ 1 5 1 0
25
+ 2 15 1 0
26
+ 3 4 1 0
27
+ 4 14 1 0
28
+ 5 6 1 0
29
+ 6 11 1 0
30
+ 6 16 2 0
31
+ 7 9 1 0
32
+ 7 11 2 0
33
+ 7 17 1 0
34
+ 8 12 2 0
35
+ 8 13 1 0
36
+ 9 13 2 0
37
+ 14 10 1 1
38
+ 11 12 1 0
39
+ 14 15 1 0
40
+ 16 17 1 0
41
+ M END
42
+ $$$$
5sdc__1__1.B__1.F/receptor_holo_prot_msa.a3m ADDED
The diff for this file is too large to render. See raw diff
 
5sdc__1__1.B__1.F/receptor_holo_prot_system.cif ADDED
The diff for this file is too large to render. See raw diff