Binding information for 2ywp_ligand_1_1.mol2(FDBF05863)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ywp_ligand_1_1.mol2 | 2ywp | 0.769231 | -6.87 | c1(cc(ccc1)Cl)NC(=O)N | 11 |
Structure and binding mode of 2ywp_ligand_1_1.mol2(FDBF05863)
Important binding residues for 2ywp_ligand_1_1.mol2(FDBF05863)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ywp | LEU15 | -2.12 | -0.47 | -2.59 | 0.32 | -2.28 |
| 2ywp | VAL23 | -0.28 | 0.19 | -0.09 | -0.24 | -0.32 |
| 2ywp | ALA36 | -0.63 | -0.04 | -0.67 | -0.01 | -0.68 |
| 2ywp | GLU85 | -0.51 | -1.07 | -1.58 | 1.15 | -0.44 |
| 2ywp | TYR86 | -1.51 | -2.33 | -3.84 | 1.55 | -2.29 |
| 2ywp | CYS87 | -0.43 | -3.09 | -3.52 | 1.67 | -1.85 |
| 2ywp | SER88 | -0.61 | -0.01 | -0.62 | 0.21 | -0.40 |
| 2ywp | GLY90 | -0.82 | -0.28 | -1.1 | 0.06 | -1.04 |
| 2ywp | LEU137 | -0.80 | 0.41 | -0.39 | -0.25 | -0.65 |
