Binding information for 4txe_ligand_1_0.mol2(FDBF03033)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4txe_ligand_1_0.mol2 | 4txe | 1 | -7.56 | C[NH2+]C1Cc2ccccc2C1 | 11 |
Structure and binding mode of 4txe_ligand_1_0.mol2(FDBF03033)
Important binding residues for 4txe_ligand_1_0.mol2(FDBF03033)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4txe | TYR32 | -1.94 | -17.95 | -19.89 | 18.79 | -1.10 |
| 4txe | PHE60 | -0.43 | -13.14 | -13.57 | 13.23 | -0.35 |
| 4txe | ASP155 | -0.00 | -49.52 | -49.52 | 49.01 | -0.51 |
| 4txe | ALA187 | -0.44 | -0.80 | -1.24 | 0.93 | -0.31 |
| 4txe | ILE211 | -0.33 | -0.42 | -0.75 | 0.15 | -0.60 |
| 4txe | GLN212 | -2.05 | -0.93 | -2.98 | 1.17 | -1.82 |
| 4txe | LEU248 | -0.47 | -1.33 | -1.8 | 1.27 | -0.52 |
| 4txe | ALA283 | -0.66 | -0.12 | -0.78 | -0.01 | -0.80 |
| 4txe | LEU284 | -0.44 | -0.08 | -0.52 | 0.13 | -0.39 |
| 4txe | TRP285 | -1.90 | -2.58 | -4.48 | 2.46 | -2.02 |
