Binding information for 1rt1_ligand_1_0.mol2(FDBF00023)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1rt1_ligand_1_0.mol2 | 1rt1 | 1 | -7.09 | c1(ccccc1)C | 7 |
Structure and binding mode of 1rt1_ligand_1_0.mol2(FDBF00023)
Important binding residues for 1rt1_ligand_1_0.mol2(FDBF00023)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1rt1 | LEU100 | -1.00 | 0.00 | -1 | -0.14 | -1.14 |
| 1rt1 | VAL106 | -0.30 | 0.04 | -0.26 | -0.09 | -0.35 |
| 1rt1 | TYR181 | -0.99 | -0.23 | -1.22 | 0.44 | -0.79 |
| 1rt1 | TYR188 | -1.60 | 0.38 | -1.22 | 0.58 | -0.63 |
| 1rt1 | PHE227 | -0.84 | 0.02 | -0.82 | 0.10 | -0.72 |
| 1rt1 | TRP229 | -1.16 | -0.18 | -1.34 | 0.57 | -0.77 |
| 1rt1 | LEU234 | -0.55 | -0.14 | -0.69 | 0.01 | -0.68 |
