Binding information for 3ccw_ligand_1_9.mol2(FDBF00149)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ccw_ligand_1_9.mol2 | 3ccw | 1 | -5.87 | C(O)CC(=O)O | 6 |
Structure and binding mode of 3ccw_ligand_1_9.mol2(FDBF00149)
Important binding residues for 3ccw_ligand_1_9.mol2(FDBF00149)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ccw | LYS735 | 0.79 | -71.92 | -71.13 | 63.18 | -7.96 |
| 3ccw | ALA751 | -0.59 | 2.32 | 1.73 | -2.48 | -0.75 |
| 3ccw | LEU853 | -0.69 | -0.29 | -0.98 | -0.05 | -1.02 |
| 3ccw | ARG590 | -0.62 | -41.36 | -41.98 | 37.00 | -4.98 |
| 3ccw | SER684 | 0.42 | -9.71 | -9.29 | 8.95 | -0.35 |
| 3ccw | THR689 | -0.09 | -3.08 | -3.17 | 2.80 | -0.36 |
| 3ccw | ASP690 | -0.71 | 19.75 | 19.04 | -20.42 | -1.38 |
| 3ccw | LYS691 | -0.40 | -17.30 | -17.7 | 17.12 | -0.57 |
| 3ccw | LYS692 | -0.60 | -23.86 | -24.46 | 21.54 | -2.93 |
