Binding information for 2vin_ligand_1_0.mol2(FDBF00241)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2vin_ligand_1_0.mol2 | 2vin | 1 | -6.13 | CC(C)[NH3+] | 4 |
Structure and binding mode of 2vin_ligand_1_0.mol2(FDBF00241)
Important binding residues for 2vin_ligand_1_0.mol2(FDBF00241)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2vin | ILE17 | -0.05 | -16.03 | -16.08 | 15.77 | -0.31 |
| 2vin | TYR172 | -0.07 | -10.96 | -11.03 | 10.68 | -0.34 |
| 2vin | ASP189 | 0.20 | -48.67 | -48.47 | 42.82 | -5.65 |
| 2vin | SER190 | 2.18 | -12.95 | -10.77 | 7.25 | -3.52 |
| 2vin | CYS191 | -0.62 | -0.10 | -0.72 | 0.21 | -0.50 |
| 2vin | ASP194 | -0.07 | -19.34 | -19.41 | 18.93 | -0.49 |
| 2vin | TRP215 | -0.83 | -1.98 | -2.81 | 2.22 | -0.59 |
| 2vin | ARG217 | -0.31 | -9.98 | -10.29 | 9.01 | -1.27 |
| 2vin | CYS220 | -0.74 | 1.04 | 0.3 | -0.67 | -0.36 |
| 2vin | LEU222 | -0.04 | -18.21 | -18.25 | 17.93 | -0.32 |
| 2vin | VAL227 | -0.29 | -1.08 | -1.37 | 1.05 | -0.32 |
