Binding information for 2vrx_ligand_3_110.mol2(FDBF01206)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2vrx_ligand_3_110.mol2 | 2vrx | 0.871795 | -8.19 | c1(ccccc1)Nc1c2c(ccc(OC)c2)ncn1 | 19 |
Structure and binding mode of 2vrx_ligand_3_110.mol2(FDBF01206)
Important binding residues for 2vrx_ligand_3_110.mol2(FDBF01206)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2vrx | VAL107 | -1.55 | -0.51 | -2.06 | 0.17 | -1.88 |
| 2vrx | ALA120 | -0.81 | -0.23 | -1.04 | 0.09 | -0.95 |
| 2vrx | LEU154 | -1.05 | -0.72 | -1.77 | 1.13 | -0.64 |
| 2vrx | LEU170 | -1.05 | -1.93 | -2.98 | 1.92 | -1.06 |
| 2vrx | PHE172 | -1.54 | -1.14 | -2.68 | 0.71 | -1.96 |
| 2vrx | ALA173 | -0.70 | -2.45 | -3.15 | 1.51 | -1.65 |
| 2vrx | GLY176 | -0.67 | -0.09 | -0.76 | -0.08 | -0.84 |
| 2vrx | LEU223 | -1.63 | -0.80 | -2.43 | 1.32 | -1.11 |
| 2vrx | ALA233 | -0.57 | -0.26 | -0.83 | 0.42 | -0.40 |
