Binding information for 4q1a_ligand_3_0.mol2(FDBF00215)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4q1a_ligand_3_0.mol2 | 4q1a | 1 | -6.11 | c1(ccccc1)OCCO | 10 |
Structure and binding mode of 4q1a_ligand_3_0.mol2(FDBF00215)
Important binding residues for 4q1a_ligand_3_0.mol2(FDBF00215)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4q1a | MET85 | -1.05 | 0.46 | -0.59 | -0.20 | -0.79 |
| 4q1a | TYR86 | -1.29 | -0.29 | -1.58 | 0.66 | -0.92 |
| 4q1a | PRO89 | -1.53 | 0.02 | -1.51 | -0.15 | -1.66 |
| 4q1a | LEU141 | -0.85 | -0.30 | -1.15 | 0.31 | -0.84 |
| 4q1a | SER146 | -0.07 | -2.54 | -2.61 | 2.16 | -0.44 |
| 4q1a | ILE200 | -0.25 | -0.20 | -0.45 | 0.07 | -0.38 |
| 4q1a | TYR204 | -1.35 | 1.02 | -0.33 | -0.23 | -0.56 |
