Binding information for 4x6n_ligand_4_39.mol2(FDBF07408)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x6n_ligand_4_39.mol2 | 4x6n | 0.637681 | -7.40 | C(=O)(NCC)NCc1cccc(c1)Cl | 14 |
Structure and binding mode of 4x6n_ligand_4_39.mol2(FDBF07408)
Important binding residues for 4x6n_ligand_4_39.mol2(FDBF07408)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x6n | HIS57 | -0.65 | -0.40 | -1.05 | 0.73 | -0.32 |
| 4x6n | ALA190 | -1.22 | -0.68 | -1.9 | 0.74 | -1.16 |
| 4x6n | CYS191 | -1.29 | 0.58 | -0.71 | 0.05 | -0.66 |
| 4x6n | LYS192 | -1.31 | -1.44 | -2.75 | 0.31 | -2.44 |
| 4x6n | GLY193 | -0.01 | -3.27 | -3.28 | 1.34 | -1.93 |
| 4x6n | ASP194 | -0.74 | 1.49 | 0.75 | -1.88 | -1.13 |
| 4x6n | SER195 | -1.07 | -3.41 | -4.48 | 3.11 | -1.37 |
| 4x6n | THR213 | -0.84 | 0.00 | -0.84 | -0.17 | -1.01 |
| 4x6n | SER214 | -1.13 | -0.91 | -2.04 | 1.17 | -0.87 |
| 4x6n | TRP215 | -1.98 | 0.27 | -1.71 | 0.19 | -1.52 |
| 4x6n | GLY216 | -1.13 | 0.17 | -0.96 | 0.38 | -0.58 |
| 4x6n | CYS219 | -0.57 | -0.17 | -0.74 | 0.27 | -0.47 |
| 4x6n | GLY226 | -0.62 | -0.23 | -0.85 | -0.14 | -0.99 |
| 4x6n | VAL227 | -0.69 | 0.18 | -0.51 | -0.02 | -0.53 |
