Binding information for 3asx_ligand_1_3.mol2(FDBF03834)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3asx_ligand_1_3.mol2 | 3asx | 0.931034 | -6.79 | Clc1c(cccc1)CO | 9 |
Structure and binding mode of 3asx_ligand_1_3.mol2(FDBF03834)
Important binding residues for 3asx_ligand_1_3.mol2(FDBF03834)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3asx | PHE54 | -0.60 | 0.02 | -0.58 | 0.27 | -0.31 |
| 3asx | VAL179 | -0.71 | -0.19 | -0.9 | -0.03 | -0.93 |
| 3asx | GLY180 | -0.51 | 0.02 | -0.49 | 0.15 | -0.34 |
| 3asx | LEU183 | -1.14 | -0.01 | -1.15 | -0.09 | -1.24 |
| 3asx | MET207 | -0.66 | 0.25 | -0.41 | -0.23 | -0.64 |
| 3asx | GLY208 | -0.35 | -0.02 | -0.37 | 0.03 | -0.34 |
| 3asx | LEU211 | -0.84 | -0.10 | -0.94 | -0.03 | -0.97 |
| 3asx | PHE288 | -1.55 | -0.76 | -2.31 | 1.38 | -0.93 |
| 3asx | CYS289 | -0.77 | -0.31 | -1.08 | 0.24 | -0.84 |
| 3asx | PRO292 | -0.84 | 0.56 | -0.28 | -0.49 | -0.77 |
