Binding information for 4us3_ligand_1_1.mol2(FDBF00010)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4us3_ligand_1_1.mol2 | 4us3 | 1 | -7.79 | [C@@H]1(C[NH2+][C@H]2[C@H]1CCCC2)C | 10 |
Structure and binding mode of 4us3_ligand_1_1.mol2(FDBF00010)
Important binding residues for 4us3_ligand_1_1.mol2(FDBF00010)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4us3 | ILE104 | -0.70 | -1.11 | -1.81 | 0.87 | -0.94 |
| 4us3 | THR231 | -0.27 | 0.02 | -0.25 | -0.09 | -0.33 |
| 4us3 | LEU232 | -0.22 | -0.21 | -0.43 | -0.09 | -0.51 |
| 4us3 | SER233 | -1.85 | -3.81 | -5.66 | 3.26 | -2.39 |
| 4us3 | MET236 | -0.65 | -0.13 | -0.78 | 0.46 | -0.32 |
| 4us3 | ALA238 | -0.32 | 0.01 | -0.31 | -0.03 | -0.35 |
| 4us3 | SER327 | -0.44 | -0.77 | -1.21 | 0.69 | -0.52 |
| 4us3 | LEU328 | -1.72 | -0.28 | -2 | -0.15 | -2.14 |
| 4us3 | LEU393 | -0.48 | 0.15 | -0.33 | -0.02 | -0.35 |
