Binding information for 2vrx_ligand_3_104.mol2(FDBF01206)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2vrx_ligand_3_104.mol2 | 2vrx | 0.917808 | -8.26 | c1(ccccc1)Nc1c2c(cc(O)cc2)ncn1 | 18 |
Structure and binding mode of 2vrx_ligand_3_104.mol2(FDBF01206)
Important binding residues for 2vrx_ligand_3_104.mol2(FDBF01206)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2vrx | LEU99 | -1.89 | -0.75 | -2.64 | 0.70 | -1.94 |
| 2vrx | VAL107 | -1.50 | -0.46 | -1.96 | 0.12 | -1.84 |
| 2vrx | ALA120 | -0.81 | -0.25 | -1.06 | 0.10 | -0.95 |
| 2vrx | LEU154 | -1.05 | -0.62 | -1.67 | 1.04 | -0.64 |
| 2vrx | LEU170 | -1.05 | -1.94 | -2.99 | 1.93 | -1.06 |
| 2vrx | PHE172 | -1.58 | -1.28 | -2.86 | 0.89 | -1.96 |
| 2vrx | ALA173 | -0.79 | -1.83 | -2.62 | 1.06 | -1.56 |
| 2vrx | GLY176 | -0.69 | 0.23 | -0.46 | -0.51 | -0.97 |
| 2vrx | LEU223 | -1.59 | -0.19 | -1.78 | 0.69 | -1.09 |
| 2vrx | ALA233 | -0.56 | -0.23 | -0.79 | 0.39 | -0.40 |
