Binding information for 4r02_ligand.mol2(FDBF03050)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4r02_ligand.mol2 | 4r02 | 0.447368 | -9.51 | O=C(OCc1ccccc1)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@H](O)C(=O)Nc1ccc(C)cc1C)CC(C)C)CC(C)C | 46 |
Structure and binding mode of 4r02_ligand.mol2(FDBF03050)
Important binding residues for 4r02_ligand.mol2(FDBF03050)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4r02 | ASP17 | -0.15 | 0.59 | 0.44 | -0.86 | -0.41 |
| 4r02 | ARG19 | -0.75 | -0.22 | -0.97 | 0.42 | -0.55 |
| 4r02 | ALA20 | -1.82 | -0.77 | -2.59 | 0.08 | -2.51 |
| 4r02 | THR21 | -2.45 | -3.84 | -6.29 | 3.79 | -2.50 |
| 4r02 | ALA22 | -0.99 | -0.35 | -1.34 | 0.27 | -1.07 |
| 4r02 | ALA27 | -0.49 | 0.16 | -0.33 | -0.14 | -0.48 |
| 4r02 | MET45 | -0.85 | -0.02 | -0.87 | 0.54 | -0.33 |
| 4r02 | ALA46 | -1.52 | -1.45 | -2.97 | 1.45 | -1.52 |
| 4r02 | GLY47 | -0.59 | -6.62 | -7.21 | 3.92 | -3.28 |
| 4r02 | GLY48 | -1.29 | -0.95 | -2.24 | 1.18 | -1.06 |
| 4r02 | ALA49 | -2.18 | -1.71 | -3.89 | 0.93 | -2.96 |
| 4r02 | GLY130 | -0.56 | -0.92 | -1.48 | 1.02 | -0.46 |
| 4r02 | SER131 | -1.67 | -0.27 | -1.94 | 0.27 | -1.66 |
| 4r02 | TYR170 | -1.06 | 0.37 | -0.69 | 0.08 | -0.60 |
| 4r02 | PRO104 | -0.37 | 0.05 | -0.32 | -0.06 | -0.37 |
| 4r02 | TYR106 | -0.80 | -0.07 | -0.87 | 0.47 | -0.39 |
| 4r02 | PRO127 | -1.56 | -0.48 | -2.04 | 0.29 | -1.75 |
| 4r02 | VAL128 | -0.89 | 0.07 | -0.82 | -0.13 | -0.95 |
