Binding information for 4mvx_ligand.mol2(FDBF07408)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mvx_ligand.mol2 | 4mvx | 0.655172 | -9.23 | O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccccc1 | 24 |
Structure and binding mode of 4mvx_ligand.mol2(FDBF07408)
Important binding residues for 4mvx_ligand.mol2(FDBF07408)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mvx | PRO247 | -0.76 | 1.89 | 1.13 | -1.74 | -0.61 |
| 4mvx | ILE248 | -1.30 | -3.80 | -5.1 | 4.11 | -0.99 |
| 4mvx | TYR250 | -2.59 | 1.41 | -1.18 | -0.90 | -2.07 |
| 4mvx | GLU288 | -0.17 | -13.03 | -13.2 | 12.85 | -0.35 |
| 4mvx | HIS289 | -1.65 | -2.12 | -3.77 | 2.71 | -1.06 |
| 4mvx | GLY290 | -0.90 | -0.13 | -1.03 | 0.50 | -0.53 |
| 4mvx | LEU456 | -0.60 | -9.60 | -10.2 | 9.67 | -0.53 |
| 4mvx | ALA460 | -0.32 | 0.64 | 0.32 | -0.66 | -0.34 |
| 4mvx | TYR472 | -1.71 | -0.79 | -2.5 | 1.10 | -1.40 |
| 4mvx | VAL473 | -3.28 | -0.82 | -4.1 | 0.10 | -4.00 |
| 4mvx | TRP474 | -0.73 | -1.30 | -2.03 | 1.64 | -0.39 |
| 4mvx | ALA477 | -1.22 | 1.46 | 0.24 | -1.22 | -0.98 |
| 4mvx | LEU478 | -1.34 | 0.18 | -1.16 | -0.14 | -1.30 |
| 4mvx | TYR481 | -0.44 | -11.63 | -12.07 | 11.55 | -0.52 |
| 4mvx | ILE519 | -1.07 | -17.85 | -18.92 | 17.98 | -0.95 |
| 4mvx | PHE522 | -1.17 | 1.21 | 0.04 | -1.20 | -1.16 |
| 4mvx | HIS523 | -0.92 | -12.65 | -13.57 | 12.98 | -0.59 |
