|
| Fragment 1 |
The PDB codes are hyperlinked to a schematic LIGPLOT diagram in PDBsum.
| Table S1.1. Fragment 1 interactions with Asp |
|
|
Listed below are the
ligands in the PDB that contain the chemical fragment shown on the
left and which interact via this fragment with the side chain of a
Asp residue via hydrogen bonds.
The PDB codes are hyperlinked to a schematic LIGPLOT diagram in PDBsum. |
|
||||||||||||||||||||||||
| Ligand | |
Description | ||||||||||||||||||||||
|
||||||||||||||||||||||||
|
|
1. Ligand: 120 2-(2-oxo-1,2-dihydro-pyridin-3-yl)-1h-benzoimidazole-5-carboxamidine PDB codes: 1ghv, 1ghz, 1gi7. |
|||||||||||||||||||||||
|
|
2. Ligand: 121 2-(3-hydroxy-pyridin-2-yl)-1h-benzoimidazole-5-carboxamidine PDB code: 1ghy. |
|||||||||||||||||||||||
|
|
3. Ligand: 122 2-(2-hydroxy-phenyl)-3h-benzoimidazole-5-carboxamidine PDB codes: 1gi2, 1gi4. |
|||||||||||||||||||||||
|
|
4. Ligand: 123 2-(2-hydroxy-5-methoxy-phenyl)-1h-benzoimidazole-5-carboxamidine PDB code: 1gi5. |
|||||||||||||||||||||||
|
|
5. Ligand: 130 2-(2-hydroxy-biphenyl)-1h-benzoimidazole-5-carboxamidine PDB code: 1gj5. |
|||||||||||||||||||||||
|
|
6. Ligand: 312 2-(5-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-2'-methoxy-6-oxido-1,1'-biphenyl-3-yl)succinate PDB code: 1o2z. |
|||||||||||||||||||||||
|
|
7. Ligand: 334 2-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-6-bromo-4-methylbenzenolate PDB codes: 1o3j, 1o3k. |
|||||||||||||||||||||||
|
|
8. Ligand: 607 2-(2'-amino-5-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-6-oxido-1,1'-biphenyl-3-yl)succinate PDB code: 1o36. |
|||||||||||||||||||||||
|
|
9. Ligand: 653 5-(2-aminoethyl)-3-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-1,1'-biphenyl-2-olate PDB codes: 1o37, 1o38. |
|||||||||||||||||||||||
|
|
10. Ligand: 655 2-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-6-(cyclopentyloxy)benzenolate PDB code: 1o2i. |
|||||||||||||||||||||||
|
|
11. Ligand: 656 2-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-6-isobutoxybenzenolate PDB codes: 1o2j, 1o2k. |
|||||||||||||||||||||||
|
|
12. Ligand: 693 2-(5-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-2'-fluoro-6-oxido-1,1'-biphenyl-3-yl)succinate PDB code: 1o30. |
|||||||||||||||||||||||
|
|
13. Ligand: 6NH 2-(4-hydroxy-5-phenyl-1h-pyrazol-3-yl)-1h-benzoimidazole-5-carboxamidine PDB code: 2flb. |
|||||||||||||||||||||||
|
|
14. Ligand: 762 3-{5-[amino(iminio)methyl]-6-chloro-1h-benzimidazol-2-yl}-1,1'-biphenyl-2-olate PDB codes: 1o2l, 1o2m, 1o2n. |
|||||||||||||||||||||||
|
|
15. Ligand: 780 3-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-1,1'-biphenyl-2-olate PDB codes: 1o39, 1o3a, 1o3b, 1o3c, 1o3d. |
|||||||||||||||||||||||
|
|
16. Ligand: 785 2-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-4-(trifluoromethoxy)benzenolate PDB codes: 1o3m, 1o3n, 1o3o. |
|||||||||||||||||||||||
|
|
17. Ligand: 801 2-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}pyridin-3-olate PDB codes: 1o31, 1o32, 1o33, 1o34. |
|||||||||||||||||||||||
|
|
18. Ligand: 802 2-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-4-fluorobenzenolate PDB code: 1o35. |
|||||||||||||||||||||||
|
|
19. Ligand: 847 2-(3-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}-5-bromo-4-oxidophenyl)succinate PDB codes: 1o2u, 1o2v, 1o2w, 1o2x, 1o2y. |
|||||||||||||||||||||||
|
|
20. Ligand: 950 2-{5-[amino(iminio)methyl]-6-fluoro-1h-benzimidazol-2-yl}-6-isobutoxybenzenolate PDB code: 1o2o. |
|||||||||||||||||||||||
|
|
21. Ligand: 972 2-{5-[amino(iminio)methyl]-6-chloro-1h-benzimidazol-2-yl}-6-isobutoxybenzenolate PDB code: 1o2p. |
|||||||||||||||||||||||
|
|
22. Ligand: ABI 5-amidino-benzimidazole PDB code: 1c2k. |
|||||||||||||||||||||||
|
|
23. Ligand: BAB Bis(5-amidino-benzimidazolyl)methane PDB codes: 1c1s, 1c1t, 1c1v, 1xug, 1xuk. |
|||||||||||||||||||||||
|
|
24. Ligand: BAH Bis(5-amidino-2-benzimidazolyl)methane ketone hydrate PDB codes: 1c1w, 1c2f, 1c2g. |
|||||||||||||||||||||||
|
|
25. Ligand: BAI (5-amidino-2-benzimidazolyl)(2-benzimidazolyl)methane PDB codes: 1c1p, 1c1q, 1c1r, 1c1u. |
|||||||||||||||||||||||
|
|
26. Ligand: BAK Bis(5-amidino-2-benzimidazolyl)methane ketone PDB codes: 1c2d, 1c2e, 1c2h, 1c2i, 1c2j. |
|||||||||||||||||||||||
|
|
27. Ligand: BAO Bis(5-amidino-2-benzimidazolyl)methanone PDB code: 1xui. |
|||||||||||||||||||||||
|
|
28. Ligand: BMZ 2-(2-hydroxy-phenyl)-1h-benzoimidazole-5-carboxamidine PDB codes: 1ghw, 1ghx, 1gi0, 1gi1, 1gi3. |
|||||||||||||||||||||||
|
|
29. Ligand: CR4 2-{5-[amino(iminio)methyl]-1h-benzimidazol-2-yl}benzenolate PDB codes: 1o2s, 1p57. |
|||||||||||||||||||||||
|
|
30. Ligand: CR9 2-{5-[amino(iminio)methyl]-6-fluoro-1h-benzimidazol-2-yl}-6-[(2-methylcyclohexyl)oxy]benzenolate PDB codes: 1o2r, 1o5d, 1o5f, 1o5g. |
|||||||||||||||||||||||
|
||||||||||||||||||||||||