Binding information for 2ofu_ligand_1_3.mol2(FDBF05801)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ofu_ligand_1_3.mol2 | 2ofu | 0.935484 | -6.02 | c1(ccccc1)NC(=O)O | 10 |
Structure and binding mode of 2ofu_ligand_1_3.mol2(FDBF05801)
Important binding residues for 2ofu_ligand_1_3.mol2(FDBF05801)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ofu | LEU251 | -0.83 | -1.08 | -1.91 | 1.18 | -0.73 |
| 2ofu | VAL259 | -0.64 | -1.62 | -2.26 | 1.00 | -1.26 |
| 2ofu | ALA271 | -0.27 | -0.89 | -1.16 | 0.77 | -0.39 |
| 2ofu | LYS273 | -0.21 | -25.36 | -25.57 | 25.15 | -0.42 |
| 2ofu | VAL301 | -0.19 | -18.36 | -18.55 | 18.12 | -0.43 |
| 2ofu | LEU371 | -0.81 | -0.91 | -1.72 | 0.72 | -0.99 |
| 2ofu | ALA381 | -0.25 | -2.52 | -2.77 | 2.31 | -0.46 |
