Binding information for 3ccw_ligand_2_44.mol2(FDBF00152)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ccw_ligand_2_44.mol2 | 3ccw | 1 | -6.26 | [C@H](O)(CC(=O)O)C | 7 |
Structure and binding mode of 3ccw_ligand_2_44.mol2(FDBF00152)
Important binding residues for 3ccw_ligand_2_44.mol2(FDBF00152)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ccw | LYS735 | 0.78 | -71.87 | -71.09 | 63.16 | -7.94 |
| 3ccw | ALA751 | -0.62 | 2.32 | 1.7 | -2.47 | -0.77 |
| 3ccw | HIS752 | -0.70 | 0.41 | -0.29 | -0.12 | -0.41 |
| 3ccw | LEU853 | -0.87 | -0.29 | -1.16 | -0.04 | -1.20 |
| 3ccw | ARG590 | -0.68 | -41.22 | -41.9 | 36.86 | -5.04 |
| 3ccw | SER684 | 0.41 | -9.67 | -9.26 | 8.90 | -0.36 |
| 3ccw | THR689 | -0.09 | -3.07 | -3.16 | 2.79 | -0.38 |
| 3ccw | ASP690 | -0.92 | 20.00 | 19.08 | -20.14 | -1.06 |
| 3ccw | LYS691 | -0.57 | -17.56 | -18.13 | 17.73 | -0.40 |
| 3ccw | LYS692 | -0.63 | -23.83 | -24.46 | 21.53 | -2.93 |
