Table S1.4. Fragment 4 interactions with Asp

Fragment 4
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: 239
6-[(z)-amino(imino)methyl]-n-[4-(aminomethyl)phenyl]-2-naphthamide
PDB code: 1owh.


  2. Ligand: 421
6-carbamimidoyl-4-(3-hydroxy-2-methyl-benzoylamino)-naphthalene-2-carboxylic acid methyl ester
PDB code: 1zsk.


  3. Ligand: 675
6-[(z)-amino(imino)methyl]-n-phenyl-2-naphthamide
PDB code: 1owe.


  4. Ligand: 709
N-(7-carbamimidoyl-naphthalen-1-yl)-3-hydroxy-2-methyl-benzamide
PDB code: 1zsj.


  5. Ligand: 711
7-[[6-[[1-(1-iminoethyl)piperidin-4-yl]oxy]-2-methyl-benzimidazol-1-yl]methyl]naphthalene-2-
carboximidamid
PDB code: 1qbo.


  6. Ligand: 745
Trans-6-(2-phenylcyclopropyl)-naphthalene-2-carboxamidine
PDB code: 1u6q.


  7. Ligand: 806
7-[[2-[[1-(1-iminoethyl)piperidin-4-yl]oxy]-9h-carbozol-9-yl]methyl]naphthalene-2-carboximidamid
PDB code: 1qb9.


  8. Ligand: BX3
(+)-2-[4-[(-1-acetimidoyl-4-piperidinyl)oxy]-3-(7-amidino-2-naphthyl)propionic acid
PDB codes: 1mts, 1mtu, 1mtv.


  9. Ligand: DX9
(2s)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({(3r)-1-[(1z)-ethanimidoyl]pyrrolidin-3-
yl}oxy)phenyl]propanoic acid
PDB code: 1mtw.


  10. Ligand: UI1
6-[(z)-amino(imino)methyl]-n-[4-(aminomethyl)phenyl]-4-(pyrimidin-2-ylamino)-2-naphthamide
PDB code: 1sqa.


  11. Ligand: UI2
8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide
PDB code: 1sqo.


  12. Ligand: UI3
7-methoxy-8-[1-(methylsulfonyl)-1h-pyrazol-4-yl]naphthalene-2-carboximidamide
PDB code: 1sqt.