Binding information for 2vrx_ligand_4_179.mol2(FDBF01206)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2vrx_ligand_4_179.mol2 | 2vrx | 1 | -8.26 | c1(ccccc1)Nc1c2c(cc(OC)cc2)ncn1 | 19 |
Structure and binding mode of 2vrx_ligand_4_179.mol2(FDBF01206)
Important binding residues for 2vrx_ligand_4_179.mol2(FDBF01206)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2vrx | LEU99 | -2.07 | -0.39 | -2.46 | 0.43 | -2.04 |
| 2vrx | VAL107 | -1.51 | -0.43 | -1.94 | 0.10 | -1.85 |
| 2vrx | ALA120 | -0.81 | -0.26 | -1.07 | 0.11 | -0.96 |
| 2vrx | LEU154 | -1.06 | -0.60 | -1.66 | 1.02 | -0.64 |
| 2vrx | LEU170 | -1.05 | -1.93 | -2.98 | 1.91 | -1.07 |
| 2vrx | PHE172 | -1.81 | -1.18 | -2.99 | 0.77 | -2.22 |
| 2vrx | ALA173 | -0.89 | -2.60 | -3.49 | 1.77 | -1.72 |
| 2vrx | ARG175 | -0.30 | 0.09 | -0.21 | -0.10 | -0.31 |
| 2vrx | GLY176 | -0.97 | -0.35 | -1.32 | 0.07 | -1.26 |
| 2vrx | LEU223 | -1.62 | -0.46 | -2.08 | 0.97 | -1.11 |
| 2vrx | ALA233 | -0.57 | -0.24 | -0.81 | 0.41 | -0.40 |
