Binding information for 4qqc_ligand_2_35.mol2(FDBF00296)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qqc_ligand_2_35.mol2 | 4qqc | 1 | -6.47 | O(C)c1cc(ccc1)OC | 10 |
Structure and binding mode of 4qqc_ligand_2_35.mol2(FDBF00296)
Important binding residues for 4qqc_ligand_2_35.mol2(FDBF00296)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qqc | VAL481 | -0.35 | 0.00 | -0.35 | -0.09 | -0.44 |
| 4qqc | LYS503 | -1.21 | -2.35 | -3.56 | 2.23 | -1.33 |
| 4qqc | MET524 | -1.11 | -1.45 | -2.56 | 1.44 | -1.12 |
| 4qqc | ILE534 | -1.41 | -0.46 | -1.87 | 0.38 | -1.48 |
| 4qqc | VAL548 | -0.49 | 0.26 | -0.23 | -0.16 | -0.38 |
| 4qqc | VAL550 | -1.04 | -0.20 | -1.24 | -0.11 | -1.35 |
| 4qqc | ALA629 | -0.90 | -0.68 | -1.58 | 0.37 | -1.21 |
| 4qqc | ASP630 | -0.83 | -0.97 | -1.8 | 1.02 | -0.78 |
| 4qqc | PHE631 | -0.61 | -0.06 | -0.67 | 0.35 | -0.31 |
| 4qqc | LEU633 | -0.40 | -0.36 | -0.76 | 0.43 | -0.34 |
