Binding information for 1rt2_ligand_3_34.mol2(FDBF01388)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1rt2_ligand_3_34.mol2 | 1rt2 | 1 | -6.73 | c1(ccccc1)COC | 9 |
Structure and binding mode of 1rt2_ligand_3_34.mol2(FDBF01388)
Important binding residues for 1rt2_ligand_3_34.mol2(FDBF01388)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1rt2 | LEU100 | -0.33 | 0.08 | -0.25 | -0.16 | -0.40 |
| 1rt2 | SER105 | -0.61 | -0.26 | -0.87 | 0.36 | -0.51 |
| 1rt2 | VAL106 | -1.91 | -0.14 | -2.05 | -0.03 | -2.07 |
| 1rt2 | PRO225 | -0.54 | 0.25 | -0.29 | -0.21 | -0.49 |
| 1rt2 | LEU234 | -1.19 | -0.49 | -1.68 | 0.26 | -1.43 |
| 1rt2 | PRO236 | -1.45 | -0.11 | -1.56 | -0.00 | -1.56 |
| 1rt2 | TYR318 | -0.97 | -0.53 | -1.5 | 1.19 | -0.31 |
