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THU-ATOM
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PDBbind

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1 Parent(s): baa246a

Add batch 120

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  1. 1ej4/1ej4_ligand.mol2 +521 -0
  2. 1ej4/1ej4_ligand.sdf +511 -0
  3. 1ej4/1ej4_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1ej4/1ej4_protein_processed_fix.pdb +0 -0
  5. 1ftm/1ftm_ligand.mol2 +62 -0
  6. 1ftm/1ftm_ligand.sdf +54 -0
  7. 1ftm/1ftm_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1ftm/1ftm_protein_processed_fix.pdb +0 -0
  9. 1hk4/1hk4_ligand.mol2 +87 -0
  10. 1hk4/1hk4_ligand.sdf +79 -0
  11. 1hk4/1hk4_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1hk4/1hk4_protein_processed_fix.pdb +0 -0
  13. 1kel/1kel_ligand.mol2 +96 -0
  14. 1kel/1kel_ligand.sdf +92 -0
  15. 1kel/1kel_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1kel/1kel_protein_processed_fix.pdb +0 -0
  17. 1l8g/1l8g_ligand.mol2 +105 -0
  18. 1l8g/1l8g_ligand.sdf +99 -0
  19. 1l8g/1l8g_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1l8g/1l8g_protein_processed_fix.pdb +0 -0
  21. 1li2/1li2_ligand.mol2 +42 -0
  22. 1li2/1li2_ligand.sdf +32 -0
  23. 1li2/1li2_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 1li2/1li2_protein_processed_fix.pdb +0 -0
  25. 1lor/1lor_ligand.mol2 +83 -0
  26. 1lor/1lor_ligand.sdf +77 -0
  27. 1lor/1lor_protein_esmfold_aligned_tr_fix.pdb +0 -0
  28. 1lor/1lor_protein_processed_fix.pdb +0 -0
  29. 1m83/1m83_ligand.mol2 +104 -0
  30. 1m83/1m83_ligand.sdf +102 -0
  31. 1m83/1m83_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1m83/1m83_protein_processed_fix.pdb +0 -0
  33. 1mue/1mue_ligand.mol2 +116 -0
  34. 1mue/1mue_ligand.sdf +106 -0
  35. 1mue/1mue_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 1mue/1mue_protein_processed_fix.pdb +0 -0
  37. 1ndj/1ndj_ligand.mol2 +79 -0
  38. 1ndj/1ndj_ligand.sdf +71 -0
  39. 1ndj/1ndj_protein_esmfold_aligned_tr_fix.pdb +0 -0
  40. 1ndj/1ndj_protein_processed_fix.pdb +0 -0
  41. 1oyq/1oyq_ligand.mol2 +162 -0
  42. 1oyq/1oyq_ligand.sdf +150 -0
  43. 1oyq/1oyq_protein_esmfold_aligned_tr_fix.pdb +0 -0
  44. 1oyq/1oyq_protein_processed_fix.pdb +0 -0
  45. 1yvf/1yvf_ligand.mol2 +104 -0
  46. 1yvf/1yvf_ligand.sdf +96 -0
  47. 1yvf/1yvf_protein_esmfold_aligned_tr_fix.pdb +0 -0
  48. 1yvf/1yvf_protein_processed_fix.pdb +0 -0
  49. 2b17/2b17_ligand.mol2 +75 -0
  50. 2b17/2b17_ligand.sdf +67 -0
1ej4/1ej4_ligand.mol2 ADDED
@@ -0,0 +1,521 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Tue Oct 16 15:17:21 2018
3
+ ###
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+
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+ @<TRIPOS>MOLECULE
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+ 1ej4_ligand
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+ 252 253 1 0 0
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+ SMALL
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+ GAST_HUCK
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+
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+
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+ @<TRIPOS>ATOM
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+ 1 N 28.5100 11.6200 6.4720 N.4 1 ARG 0.2379
14
+ 2 CA 27.2370 10.8640 6.6310 C.3 1 ARG 0.0651
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+ 3 C 26.4930 10.7950 5.3010 C.2 1 ARG 0.2267
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+ 4 O 26.4150 11.7820 4.5680 O.2 1 ARG -0.3907
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+ 5 CB 26.3320 11.5190 7.6920 C.3 1 ARG 0.0110
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+ 6 CG 24.9900 10.7770 7.8990 C.3 1 ARG -0.0125
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+ 7 CD 24.1250 11.4590 8.9580 C.3 1 ARG 0.0629
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+ 8 NE 24.8000 11.4810 10.2530 N.pl3 1 ARG -0.2723
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+ 9 CZ 24.8650 10.4530 11.0920 C.cat 1 ARG 0.2882
22
+ 10 NH1 24.2900 9.2920 10.7940 N.pl3 1 ARG -0.2849
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+ 11 NH2 25.5340 10.5880 12.2270 N.pl3 1 ARG -0.2849
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+ 12 N 25.9550 9.6190 5.0050 N.am 1 ARG -0.2608
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+ 13 CA 25.2190 9.3880 3.7660 C.3 1 ARG 0.1336
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+ 14 C 23.7210 9.5620 3.9830 C.2 1 ARG 0.2042
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+ 15 O 23.0640 8.7360 4.6280 O.2 1 ARG -0.3944
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+ 16 CB 25.4660 7.9600 3.2090 C.3 1 ARG -0.0037
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+ 17 CG1 26.9550 7.7610 2.9180 C.3 1 ARG -0.0491
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+ 18 CG2 24.6530 7.7500 1.9530 C.3 1 ARG -0.0582
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+ 19 CD1 27.6210 8.7140 1.8850 C.3 1 ARG -0.0648
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+ 20 N 23.1910 10.6380 3.4190 N.am 1 ARG -0.2635
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+ 21 CA 21.7820 10.9350 3.5270 C.3 1 ARG 0.1335
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+ 22 C 21.1220 10.8180 2.1620 C.2 1 ARG 0.2043
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+ 23 O 21.7350 11.1100 1.1370 O.2 1 ARG -0.3944
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+ 24 CB 21.5510 12.3570 4.0310 C.3 1 ARG -0.0037
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+ 25 CG1 22.2320 12.5530 5.3890 C.3 1 ARG -0.0491
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+ 26 CG2 20.0530 12.6280 4.1230 C.3 1 ARG -0.0582
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+ 27 CD1 23.7360 12.7900 5.3240 C.3 1 ARG -0.0648
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+ 28 N 19.8640 10.3910 2.1690 N.am 1 ARG -0.2621
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+ 29 CA 19.0860 10.2530 0.9520 C.3 1 ARG 0.1390
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+ 30 C 17.6860 10.7860 1.1550 C.2 1 ARG 0.2058
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+ 31 O 17.0440 10.5600 2.1910 O.2 1 ARG -0.3942
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+ 32 CB 18.9770 8.7980 0.5010 C.3 1 ARG 0.0163
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+ 33 CG 20.2670 8.2060 -0.0050 C.ar 1 ARG -0.0493
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+ 34 CD1 20.8460 7.1330 0.6390 C.ar 1 ARG -0.0685
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+ 35 CD2 20.8980 8.7160 -1.1470 C.ar 1 ARG -0.0685
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+ 36 CE1 22.0170 6.5680 0.1770 C.ar 1 ARG -0.0398
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+ 37 CE2 22.0800 8.1600 -1.6280 C.ar 1 ARG -0.0398
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+ 38 CZ 22.6320 7.0820 -0.9520 C.ar 1 ARG 0.0805
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+ 39 OH 23.7880 6.5070 -1.3900 O.3 1 ARG -0.3376
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+ 40 N 17.2470 11.4830 0.1180 N.am 1 ARG -0.2620
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+ 41 CA 15.9400 12.1100 -0.0110 C.3 1 ARG 0.1423
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+ 42 C 14.8540 11.0460 -0.1970 C.2 1 ARG 0.2056
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+ 43 O 15.1200 9.9670 -0.7190 O.2 1 ARG -0.3943
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+ 44 CB 15.9460 12.9680 -1.2900 C.3 1 ARG 0.0406
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+ 45 CG 15.2920 14.2640 -1.1010 C.2 1 ARG 0.0393
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+ 46 OD1 14.2210 14.2740 -0.4630 O.co2 1 ARG -0.5688
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+ 47 OD2 15.8300 15.2750 -1.5890 O.co2 1 ARG -0.5688
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+ 48 N 13.6310 11.3910 0.1850 N.am 1 ARG -0.2636
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+ 49 CA 12.4740 10.5290 -0.0080 C.3 1 ARG 0.1311
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+ 52 CB 11.2270 11.2570 0.5340 C.3 1 ARG -0.0092
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+ 53 CG 9.8210 10.7590 0.1190 C.3 1 ARG -0.0156
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+ 54 CD 9.4580 9.4080 0.6730 C.3 1 ARG 0.0627
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+ 55 NE 8.0230 9.0740 0.6130 N.pl3 1 ARG -0.2723
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+ 56 CZ 7.2670 9.0500 -0.4860 C.cat 1 ARG 0.2882
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+ 57 NH1 7.7700 9.3520 -1.6700 N.pl3 1 ARG -0.2849
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+ 58 NH2 6.0100 8.6420 -0.4150 N.pl3 1 ARG -0.2849
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+ 59 N 12.4210 11.4340 -2.2620 N.am 1 ARG -0.2640
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+ 60 CA 12.3340 11.4110 -3.7190 C.3 1 ARG 0.1282
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+ 61 C 13.4560 10.6220 -4.3790 C.2 1 ARG 0.2037
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+ 63 CB 12.3180 12.8320 -4.2660 C.3 1 ARG -0.0244
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+ 64 N 14.7000 10.8630 -3.9720 N.am 1 ARG -0.2619
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+ 65 CA 15.8230 10.1380 -4.5540 C.3 1 ARG 0.1404
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+ 66 C 15.7310 8.6450 -4.2490 C.2 1 ARG 0.2060
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+ 67 O 16.0020 7.8130 -5.1140 O.2 1 ARG -0.3942
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+ 68 CB 17.1610 10.6550 -4.0400 C.3 1 ARG 0.0214
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+ 69 CG 18.3370 10.0020 -4.7090 C.ar 1 ARG -0.0386
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+ 70 CD1 18.5720 10.1970 -6.0670 C.ar 1 ARG -0.0601
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+ 71 CD2 19.1660 9.1380 -4.0090 C.ar 1 ARG -0.0601
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+ 72 CE1 19.6140 9.5350 -6.7100 C.ar 1 ARG -0.0686
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+ 73 CE2 20.2140 8.4740 -4.6540 C.ar 1 ARG -0.0686
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+ 74 CZ 20.4310 8.6770 -6.0020 C.ar 1 ARG -0.0687
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+ 75 N 15.3680 8.2990 -3.0170 N.am 1 ARG -0.2636
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+ 76 CA 15.2320 6.8910 -2.6730 C.3 1 ARG 0.1312
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+ 77 C 14.2070 6.2240 -3.6050 C.2 1 ARG 0.2039
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+ 79 CB 14.8070 6.7380 -1.2130 C.3 1 ARG -0.0101
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+ 81 CD1 15.2430 7.0010 1.2410 C.3 1 ARG -0.0625
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+ 82 CD2 17.0230 6.0510 -0.2690 C.3 1 ARG -0.0625
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+ 83 N 13.1250 6.9330 -3.8940 N.am 1 ARG -0.2637
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+ 87 CB 10.8800 7.3680 -4.7570 C.3 1 ARG -0.0034
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+ 88 CG 10.1350 7.3490 -3.4290 C.3 1 ARG -0.0024
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+ 91 N 13.4700 7.1410 -6.6310 N.am 1 ARG -0.2636
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+ 92 CA 14.0580 7.0720 -7.9570 C.3 1 ARG 0.1325
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+ 93 C 14.9740 5.8730 -8.0930 C.2 1 ARG 0.2040
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+ 96 CG 14.1780 9.6040 -8.2580 C.3 1 ARG 0.0044
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+ 97 CD 14.6310 10.4680 -9.4070 C.2 1 ARG 0.0350
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+ 98 OE1 15.8690 10.6270 -9.5790 O.co2 1 ARG -0.5690
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+ 99 OE2 13.7400 10.9760 -10.1390 O.co2 1 ARG -0.5690
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+ 100 N 15.6180 5.4850 -6.9950 N.am 1 ARG -0.2629
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+ 101 CA 16.5400 4.3510 -7.0280 C.3 1 ARG 0.1396
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+ 102 C 15.9310 2.9640 -7.2590 C.2 1 ARG 0.2047
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+ 103 O 16.6640 1.9850 -7.4260 O.2 1 ARG -0.3944
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+ 104 CB 17.3990 4.3250 -5.7630 C.3 1 ARG 0.0311
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+ 105 SG 18.6210 5.6650 -5.6650 S.3 1 ARG -0.1735
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+ 106 N 14.6060 2.8570 -7.2580 N.am 1 ARG -0.2637
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+ 107 CA 14.0110 1.5510 -7.5270 C.3 1 ARG 0.1311
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+ 108 C 14.1100 1.2550 -9.0240 C.2 1 ARG 0.2035
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+ 109 O 13.7760 0.1700 -9.4730 O.2 1 ARG -0.3944
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+ 110 CB 12.5710 1.4780 -7.0020 C.3 1 ARG -0.0092
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+ 112 CD 10.4660 2.7760 -6.5080 C.3 1 ARG 0.0627
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+ 114 CZ 8.6170 4.3990 -6.7650 C.cat 1 ARG 0.2882
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+ 115 NH1 7.6970 3.5040 -6.4200 N.pl3 1 ARG -0.2849
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+ 116 NH2 8.2660 5.6320 -7.1050 N.pl3 1 ARG -0.2849
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+ 117 N 14.6110 2.2340 -9.7760 N.am 1 ARG -0.2674
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+ 118 CA 14.8430 2.1080 -11.2150 C.3 1 ARG 0.1110
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+ 119 C 16.2580 2.5780 -11.5620 C.2 1 ARG 0.0624
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511
+ $$$$
1ej4/1ej4_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ej4/1ej4_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ftm/1ftm_ligand.mol2 ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1ftm_ligand
7
+ 23 23 1 0 0
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+ SMALL
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+
11
+
12
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13
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17
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18
+ 6 CB 77.4080 26.9270 42.2440 C.3 1 AMQ 0.0201
19
+ 7 CG 77.2430 27.1260 40.7540 C.2 1 AMQ 0.0355
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+ 8 CD1 77.4330 26.1680 39.7080 C.2 1 AMQ 0.1867
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+ 9 CD2 76.8220 28.2030 40.0390 C.2 1 AMQ 0.1229
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+ 10 CE2 76.3770 29.5860 40.4000 C.3 1 AMQ 0.0048
23
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37
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+ @<TRIPOS>SUBSTRUCTURE
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+ 1 AMQ 1
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+
1ftm/1ftm_ligand.sdf ADDED
@@ -0,0 +1,54 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1ftm_ligand
2
+ -I-interpret-
3
+
4
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+ M END
54
+ $$$$
1ftm/1ftm_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ftm/1ftm_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1hk4/1hk4_ligand.mol2 ADDED
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The diff for this file is too large to render. See raw diff
 
1hk4/1hk4_protein_processed_fix.pdb ADDED
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1kel/1kel_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1kel/1kel_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1l8g/1l8g_ligand.mol2 ADDED
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+ ###
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+ ###
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1l8g/1l8g_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1l8g/1l8g_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1li2/1li2_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
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+
5
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11
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1li2/1li2_ligand.sdf ADDED
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4
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+ $$$$
1li2/1li2_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1li2/1li2_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1lor/1lor_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
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+
5
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6
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11
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12
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+
1lor/1lor_ligand.sdf ADDED
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1
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4
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+ M END
77
+ $$$$
1lor/1lor_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1lor/1lor_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1m83/1m83_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
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7
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9
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10
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11
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12
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13
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14
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1m83/1m83_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1m83/1m83_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1mue/1mue_ligand.mol2 ADDED
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+ $$$$
1mue/1mue_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1mue/1mue_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ndj/1ndj_ligand.mol2 ADDED
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1
+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
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+ ###
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5
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+ $$$$
1oyq/1oyq_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1oyq/1oyq_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1yvf/1yvf_ligand.mol2 ADDED
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1
+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:12:53 2018
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+ ###
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+
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1yvf/1yvf_ligand.sdf ADDED
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96
+ $$$$
1yvf/1yvf_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1yvf/1yvf_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2b17/2b17_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:52 2018
3
+ ###
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+
5
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2b17/2b17_ligand.sdf ADDED
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+ M END
67
+ $$$$