Binding information for 3drp_ligand_1_2.mol2(FDBF01437)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3drp_ligand_1_2.mol2 | 3drp | 1 | -6.83 | Oc1ccc(Cl)cc1 | 8 |
Structure and binding mode of 3drp_ligand_1_2.mol2(FDBF01437)
Important binding residues for 3drp_ligand_1_2.mol2(FDBF01437)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3drp | LEU100 | -1.33 | -0.14 | -1.47 | -0.24 | -1.71 |
| 3drp | LYS103 | -0.74 | 1.52 | 0.78 | -1.33 | -0.54 |
| 3drp | VAL106 | -1.49 | -0.26 | -1.75 | -0.12 | -1.87 |
| 3drp | TYR188 | -0.83 | 0.00 | -0.83 | -0.03 | -0.85 |
| 3drp | VAL189 | -0.55 | 0.00 | -0.55 | -0.06 | -0.61 |
| 3drp | GLY190 | -0.52 | 0.08 | -0.44 | 0.03 | -0.40 |
| 3drp | LEU234 | -0.23 | -0.04 | -0.27 | -0.07 | -0.34 |
