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| Fragment 5 |
The PDB codes are hyperlinked to a schematic LIGPLOT diagram in PDBsum.
| Table S1.5. Fragment 5 interactions with Asp |
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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. |
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| Ligand | |
Description | ||||||||||||||||||||||
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1. Ligand: 108 2-(5-carbamimidoyl-2-hydroxy-benzylamino)-propionic acid PDB codes: 1g3b, 1g3d. |
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2. Ligand: 109 2-(4-carbamimidoyl-2-hydroxy-benzylamino)-propionic acid PDB codes: 1g3c, 1g3e. |
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3. Ligand: 10U (S)-n-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide PDB code: 2zft. |
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4. Ligand: 11U (S)-n-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide PDB code: 3biv. |
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5. Ligand: 12U N-cycloheptylglycyl-n-(4-carbamimidoylbenzyl)-l-prolinamide PDB codes: 2zfs, 2zhd, 2zhw. |
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6. Ligand: 136 N-(4-carbamimidoyl-3-choro-phenyl)-2-hydroxy-3-iodo-5-methyl-benzamide PDB code: 1gjd. |
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7. Ligand: 13U N-cyclooctylglycyl-n-(4-carbamimidoylbenzyl)-l-prolinamide PDB code: 2zhe. |
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8. Ligand: 24U 1-butanoyl-n-(4-carbamimidoylbenzyl)-l-prolinamide PDB code: 2zi2. |
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9. Ligand: 26U N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-l-prolinamide PDB code: 2ziq. |
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10. Ligand: 27U N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-l-prolinamide PDB code: 2zhq. |
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11. Ligand: 29U 1-[(2r)-2-aminobutanoyl]-n-(4-carbamimidoylbenzyl)-l-prolinamide PDB code: 2zgx. |
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12. Ligand: 32U D-phenylalanyl-n-{4-[amino(iminio)methyl]benzyl}-l-prolinamide PDB code: 2zda. |
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13. Ligand: 346 (R)-(4-carbamimidoyl-phenylamino)-[5-ethoxy-2-fluoro-3-[(r)-tetrahydro-furan-3-yloxy]-phenyl]- acetic acid PDB code: 2bz6. |
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14. Ligand: 348 4-[(1r,3as,4r,8as,8br)-1-isopropyl-2-(4-methoxybenzyl)-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4- yl]benzenecarboximidamide PDB code: 2cf9. |
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15. Ligand: 413 (S)-[(r)-2-(4-benzyloxy-3-methoxy-phenyl)-2-(4-carbamimidoyl-phenylamino)-acetylamino]-phenyl- acetic acid PDB code: 1w7x. |
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16. Ligand: 45U (S)-n-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide PDB codes: 2zdl, 2zfq. |
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17. Ligand: 46U (S)-n-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide PDB codes: 2zdm, 2zfr. |
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18. Ligand: 49U (S)-n-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide PDB codes: 2zdn, 2zhf. |
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19. Ligand: 4BZ 4-(hydroxymethyl)benzamidine PDB code: 1s6h. |
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20. Ligand: 4CM (4-carbamimidoylphenyl)-methyl-phosphinic acid PDB code: 1tx7. |
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21. Ligand: 50U (S)-n-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide PDB codes: 2zdk, 2zg0. |
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22. Ligand: 567 2-[[(2r)-1-[[(2s)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxo-pentan-2-yl]amino]-3-(1h- indol-3-yl)-1-oxo-propan-2-yl]sulfamoyl]ethanoic acid PDB code: 2zwl. |
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23. Ligand: 623 3,3'-[3,5-difluoro-4-methyl-2,6-pyridylenebis(oxy)]-bis(benzenecarboximidamide) PDB code: 1qb6. |
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24. Ligand: 688 2-[amino(imino)methyl]-2-hydroxyphenoxy]-6-[3-(4,5-dihydro-1h-imidazol-2-yl)phenoxy]pyridine-4- carboxylic acid PDB code: 1qbn. |
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25. Ligand: 784 [Amino (4-{(3as,4r,8as,8br)-1,3-dioxo-2- [3-(trimethylammonio) propyl]decahydropyrrolo[3,4- a] pyrrolizin-4-yl}phenyl) methylene]ammonium PDB code: 2bok. |
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26. Ligand: 7IN N-(benzylsulfonyl)seryl-n~1~-{4-[(z)-amino(imino)methyl]benzyl}serinamide PDB code: 1vja. |
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27. Ligand: 905 (R)-4-[2-(3-amino-benzenesulfonylamino)-1-(3,5-diethoxy-2-fluorophenyl)-2-oxo-ethylamino]-2-hydroxy- benzamidine PDB code: 1ygc. |
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28. Ligand: 974 1-[2-[5-[amino(imino)methyl]-2-hydroxyphenoxy]-6-[3-(4,5-dihydro-1-methyl-1h-imidazol-2- yl)phenoxy] pyridin-4-yl]piperidine-3-carboxylic acid PDB code: 1qb1. |
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29. Ligand: AM4 4-(methylsulfonyl)benzenecarboximidamide PDB code: 1tx8. |
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30. Ligand: ANH Methyl n-[(4-methylphenyl)sulfonyl]glycyl-3-[amino(imino)methyl]-d-phenylalaninate PDB codes: 1v2o, 1v2p, 1v2r, 1v2t, 1v2w. |
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31. Ligand: APA Amido phenyl pyruvic acid PDB codes: 1aht, 1tpp. |
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32. Ligand: APH P-amidinophenyl-3-alanine PDB codes: 1ppc, 1qur. |
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33. Ligand: APM M-amidinophenyl-3-alanine PDB code: 1pph. |
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34. Ligand: BAM Benzamidine PDB codes: 1c1n, 1c5o, 1c5p, 1c5z, 1f5k, 1tio, 2anw, 2any, 2by5, 2by6, 2by7, 2by8, 2by9, 2bya. |
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35. Ligand: BBA 2,7-bis-(4-amidinobenzylidene)-cycloheptan-1-one PDB code: 1v2n. |
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36. Ligand: BEN Benzamidine PDB codes: 1a0j, 1bit, 1bty, 1ce5, 1dpo, 1eax, 1h4w, 1j15, 1j16, 1j8a, 1kli, 1l2e, 1lo6, 1mbq, 1oss, 1s0r, 1v2j, 1v2l, 1v2m, 1v2s, 1v2u, 1v2v, 1zhm, 1zhr, 2aer, 2aiq, 2blv, 2blw, 2bpq, 2eek, 2j9n, 2o8u, 2oq5, 2oxs, 2pka, 2tbs, 2tio, 3beu, 3bg8, 3d04. |
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37. Ligand: BPO 3-[(z)-amino(imino)methyl]-n-[2-(4-benzoyl-1-piperidinyl)-2-oxo-1-phenylethyl]benzamide PDB code: 1eb2. |
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38. Ligand: CCR [N-[n-(4-methoxy-2,3,6-trimethylphenylsulfonyl)-l-aspartyl]-d-(4-amidino-phenylalanyl)]-piperidine PDB codes: 1k1n, 1ypk. |
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39. Ligand: ESH 4- [(1r,3as,4r,8as,8br)- 2- (4-chlorobenzyl)- 1- isopropyl- 3- oxodecahydropyrrolo[3,4- a]pyrrolizin- 4- yl]benzenecarboximidamide PDB code: 2cf8. |
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40. Ligand: FSN (3asr,4rs,8asr,8brs)-4-(2-(4-fluorobenzyl)-1,3-dioxodeacahydropyrrolo[3,4-a] pyrrolizin-4- yl)benzamidine PDB code: 1oyt. |
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41. Ligand: FXV Methyl-3-(4'-n-oxopyridylphenoyl)-3-methyl-2-(m-amidinobenzyl)-propionate PDB code: 1ksn. |
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42. Ligand: GIL 2-{[6-{3-[amino(imino)methyl]phenoxy}-4-(diisopropylamino)-3,5-difluoropyridin-2-yl]oxy}-5- [(isobutylamino)carbonyl]benzoic acid PDB code: 2c4f. |
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43. Ligand: GP6 1-(4-amidinophenyl)-3-(4-chlorophenyl)urea PDB code: 1bju. |
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44. Ligand: GP8 1-(2-amidinophenyl)-3-(phenoxyphenyl)urea PDB code: 1bjv. |
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45. Ligand: I25 (2r)-({4-[amino(imino)methyl]phenyl}amino){3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5- ethylphenyl}acetic acid PDB code: 2v3h. |
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46. Ligand: I26 (2r)-[(4-carbamimidoylphenyl)amino]{3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2- fluorophenyl}ethanoic acid PDB code: 2v3o. |
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47. Ligand: IMA [4-({[5-benzyloxy-1-(3-carbamimidoyl-benzyl)-1h-indole-2-carbonyl]-amino}-methyl)-phenyl]-trimethyl- ammonium PDB code: 1lpg. |
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48. Ligand: IN4 +/-Methyl 4-(aminoiminomethyl)-beta-[3- inh (aminoimino)phenyl]benzene pentanoate PDB code: 1az8. |
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49. Ligand: MEL [((1r)-2-{(2s)-2-[({4-[amino(imino)methyl]benzyl}amino)carbonyl]azetidinyl}-1-cyclohexyl-2- oxoethyl)amino]acetic acid PDB codes: 1k1p, 1k22. |
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50. Ligand: PBZ P-amino benzamidine PDB codes: 1fiw, 2a2q, 2bdg. |
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51. Ligand: PR1 4-hydroxy-3-[2-oxo-3-(thieno[3,2-b]pyridine-2-sulfonylamino)-pyrrolidin-1-ylmethyl]-benzamidine PDB code: 1f0t. |
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52. Ligand: PY3 5-[amino(imino)methyl]-2-[({[6-[3-amino-5-({[(1r)-1-methylpropyl]amino}carbonyl)phenyl]-3- (isopropylamino)-2-oxopyrazin-1(2h)-yl]acetyl}amino)methyl]-n-pyridin-4-ylbenzamide PDB code: 1z6j. |
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53. Ligand: R11 4-{[1-methyl-5-(2-methyl-benzoimidazol-1-ylmethyl)-1h-benzoimidazol-2-ylmethyl]-amino}-benzamidine PDB codes: 1g32, 1g36. |
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54. Ligand: RPR 3-[(3'-aminomethyl-biphenyl-4-carbonyl)-amino]-2-(3-carbamimidoyl-benzyl)-butyric acid methyl ester PDB code: 1f0u. |
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55. Ligand: SHY 4-[(3as,4r,7r,8as,8br)-2-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-1,3-dioxodecahydropyrrolo[3,4- a]pyrrolizin-4-yl]benzenecarboximidamide PDB code: 1vzq. |
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56. Ligand: SI1 N-(butylsulfonyl)-d-seryl-n-{4-[amino(imino)methyl]benzyl}-l-alaninamide PDB code: 1w0z. |
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57. Ligand: SK1 N-(benzylsulfonyl)-d-seryl-n-{4-[amino(imino)methyl]benzyl}-l-alaninamide PDB code: 1w11. |
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58. Ligand: T87 [(1-{2[(4-carbamimidoyl-phenylamino)-methyl]-1-methyl-1h-benzoimidazol-5-yl}-cyclopropyl)-pyridin-2- yl-methyleneaminooxy]-acetic acid ethyl ester PDB codes: 1g2l, 1g30, 1oyq. |
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59. Ligand: TL1 2,5-bis-o-{3-[amino(imino)methyl]phenyl}-1,4:3,6-dianhydro-d-glucitol PDB code: 1y59. |
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60. Ligand: TL2 2-o-{4-[amino(imino)methyl]phenyl}-5-o-{3-[amino(imino)methyl]phenyl}-1,4:3,6-dianhydro-d-glucitol PDB code: 1y5a. |
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61. Ligand: TL3 2,5-bis-o-{4-[amino(imino)methyl]phenyl}-1,4:3,6-dianhydro-d-glucitol PDB code: 1y5b. |
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62. Ligand: TL4 2-o-{3-[amino(imino)methyl]phenyl}-5-o-{4-[amino(imino)methyl]phenyl}-1,4:3,6-dianhydro-d-glucitol PDB code: 1y5u. |
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63. Ligand: UIB (1r,3as,4r,8as,8br)-4-{5-(phenyl[1,3]dioxol-5-ylmethyl)-4-ethyl-2,3,3-trimethyl-6-oxo-octahydro- pyrrolo[3,4-c]pyrrol-1-yl}-benzamidine PDB codes: 1y3x, 1ypj. |
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64. Ligand: UIP (1r,3as,4r,8as,8br)-4-(2-benzo[1,3]dioxol-5-ylmethyl-1-ethyl-3-oxo-decahydro-pyrrolo[3,4- a]pyrrolizin-4-yl)-benzamidine PDB codes: 1y3w, 1ype. |
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65. Ligand: UIQ (1r,3as,4r,8as,8br)-4-(2-benzo[1,3]dioxol-5-ylmethyl-1-isopropyl-3-oxo-decahydro-pyrrolo[3,4- a]pyrrolizin-4-yl)-benzamidine PDB code: 1y3u. |
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66. Ligand: UIR (1r,3as,4r,8as,8br)-4-(2-benzo[1,3]dioxol-5-yl-1-cyclopropyl-3-oxo-decahydro-pyrrolo[3,4- a]pyrrolizin-4-yl)-benzamidine PDB codes: 1y3v, 1y3y, 1ypg. |
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67. Ligand: UIZ (1r,3as,4r,8as,8br)-4-(2-benzo[1,3]dioxol-5-ylmethyl)-1-benzyl-3-oxo-decahydro-pyrrolo[3,4- a]pyrrozilin-4-yl-benzamidine PDB code: 1yp9. |
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68. Ligand: UNB N-(4-carbamimidoyl-benzyl)-2-[2-hydroxy-6-methyl-3-(naphthalene-1-sulfonylamino)-phenyl]-acetamide PDB code: 2bdy. |
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69. Ligand: Z34 N-[2-[5-[amino(imino)methyl]-2-hydroxyphenoxy]-3,5-difluoro-6-[3-(4,5-dihydro-1-methyl-1h-imidazol- 2-yl)phenoxy]pyridin-4-yl]-n-methylglycine PDB code: 1fjs. |
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70. Ligand: ZAP [N-(benzyloxycarbonyl)amino](4-amidinophenyl)methane-phosphonate PDB codes: 1max, 1may. |
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71. Ligand: ONO 2-[2-({[4-(diaminomethyl)phenyl]amino}carbonyl)-6-methoxypyridin-3-yl]-5-{[(1-formyl-2,2- dimethylpropyl)amino]carbonyl}benzoic acid PDB code: 2ayw. |
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72. Ligand: F25 4-(1r,3as,4r,8as,8br)-[1-difluoromethyl-2-(4-fluorobenzyl)-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4- yl]benzamidine PDB code: 2cn0. |
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