Binding information for 4mm6_ligand_4_1.mol2(FDBF00634)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mm6_ligand_4_1.mol2 | 4mm6 | 1 | -5.58 | OCCC[NH2+]C | 6 |
Structure and binding mode of 4mm6_ligand_4_1.mol2(FDBF00634)
Important binding residues for 4mm6_ligand_4_1.mol2(FDBF00634)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mm6 | TYR21 | -1.36 | -8.66 | -10.02 | 6.87 | -3.15 |
| 4mm6 | ALA22 | -0.83 | -3.71 | -4.54 | 3.57 | -0.97 |
| 4mm6 | ASP24 | -1.30 | -37.65 | -38.95 | 38.43 | -0.52 |
| 4mm6 | VAL104 | -0.28 | 0.73 | 0.45 | -0.81 | -0.36 |
| 4mm6 | PHE253 | -0.48 | -6.07 | -6.55 | 5.87 | -0.68 |
| 4mm6 | SER254 | -0.32 | -5.40 | -5.72 | 5.04 | -0.68 |
| 4mm6 | GLY256 | -0.55 | 1.21 | 0.66 | -1.15 | -0.49 |
| 4mm6 | PHE259 | -0.56 | -0.17 | -0.73 | 0.13 | -0.60 |
| 4mm6 | SER355 | -0.60 | 2.37 | 1.77 | -2.22 | -0.45 |
