Binding information for 4no8_ligand.mol2(FDBF03050)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4no8_ligand.mol2 | 4no8 | 0.443243 | -9.31 | C(=O)(OCc1ccccc1)N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](O)C(=O)Nc1ccccc1)CC(C)C)CC(C)C)CC(C)C | 44 |
Structure and binding mode of 4no8_ligand.mol2(FDBF03050)
Important binding residues for 4no8_ligand.mol2(FDBF03050)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4no8 | THR2 | -0.16 | 0.07 | -0.09 | -0.22 | -0.31 |
| 4no8 | ASP17 | -0.15 | 0.48 | 0.33 | -0.83 | -0.50 |
| 4no8 | ARG19 | -0.76 | -0.44 | -1.2 | 0.53 | -0.67 |
| 4no8 | ALA20 | -1.86 | -0.93 | -2.79 | 0.12 | -2.66 |
| 4no8 | THR21 | -2.33 | -4.04 | -6.37 | 3.67 | -2.69 |
| 4no8 | ALA22 | -1.06 | -0.36 | -1.42 | 0.32 | -1.10 |
| 4no8 | ALA27 | -0.47 | 0.05 | -0.42 | -0.05 | -0.48 |
| 4no8 | MET45 | -1.03 | -0.18 | -1.21 | 0.58 | -0.64 |
| 4no8 | ALA46 | -1.42 | -1.35 | -2.77 | 1.12 | -1.65 |
| 4no8 | GLY47 | 0.44 | -7.25 | -6.81 | 3.87 | -2.94 |
| 4no8 | GLY48 | -1.35 | -1.02 | -2.37 | 1.21 | -1.17 |
| 4no8 | ALA49 | -2.41 | -1.95 | -4.36 | 0.89 | -3.46 |
| 4no8 | CYS52 | -0.42 | 0.07 | -0.35 | -0.02 | -0.36 |
| 4no8 | SER131 | -1.60 | -0.46 | -2.06 | 0.31 | -1.74 |
| 4no8 | TYR170 | -0.75 | 0.54 | -0.21 | -0.14 | -0.35 |
| 4no8 | SER171 | -0.14 | 0.13 | -0.01 | -0.42 | -0.43 |
| 4no8 | PRO104 | -0.43 | 0.15 | -0.28 | -0.11 | -0.39 |
| 4no8 | TYR106 | -0.77 | -0.18 | -0.95 | 0.49 | -0.45 |
| 4no8 | PRO127 | -1.73 | -0.54 | -2.27 | 0.32 | -1.94 |
| 4no8 | VAL128 | -0.88 | 0.09 | -0.79 | -0.17 | -0.96 |
