Binding information for 1jeu_ligand_2_90.mol2(FDBF00025)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1jeu_ligand_2_90.mol2 | 1jeu | 1 | -5.87 | C(C)C[NH3+] | 4 |
Structure and binding mode of 1jeu_ligand_2_90.mol2(FDBF00025)
Important binding residues for 1jeu_ligand_2_90.mol2(FDBF00025)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1jeu | TYR245 | -0.86 | 17.62 | 16.76 | -19.06 | -2.30 |
| 1jeu | ASN246 | -0.30 | -13.60 | -13.9 | 10.24 | -3.65 |
| 1jeu | ASN247 | -0.51 | -4.02 | -4.53 | 3.91 | -0.62 |
| 1jeu | TYR269 | -0.33 | 11.22 | 10.89 | -15.05 | -4.15 |
| 1jeu | CYS417 | -0.35 | -0.13 | -0.48 | -0.04 | -0.52 |
| 1jeu | TYR485 | -0.79 | 16.88 | 16.09 | -16.72 | -0.63 |
| 1jeu | ASP505 | -0.04 | -24.00 | -24.04 | 23.70 | -0.34 |
