Binding information for 4us4_ligand_1_1.mol2(FDBF00010)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4us4_ligand_1_1.mol2 | 4us4 | 1 | -7.73 | C[C@H]1C[NH2+][C@H]2[C@@H]1CCCC2 | 10 |
Structure and binding mode of 4us4_ligand_1_1.mol2(FDBF00010)
Important binding residues for 4us4_ligand_1_1.mol2(FDBF00010)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4us4 | SER25 | -0.84 | -0.94 | -1.78 | 1.43 | -0.36 |
| 4us4 | ILE104 | -0.78 | -1.05 | -1.83 | 0.90 | -0.93 |
| 4us4 | THR231 | -0.29 | 0.01 | -0.28 | -0.10 | -0.38 |
| 4us4 | LEU232 | -0.23 | -0.20 | -0.43 | -0.03 | -0.45 |
| 4us4 | SER233 | -1.90 | -3.73 | -5.63 | 3.39 | -2.25 |
| 4us4 | ALA238 | -0.39 | 0.00 | -0.39 | -0.01 | -0.40 |
| 4us4 | SER324 | -0.90 | -0.23 | -1.13 | 0.67 | -0.46 |
| 4us4 | SER327 | -0.62 | -0.00 | -0.62 | 0.16 | -0.46 |
| 4us4 | LEU328 | -1.76 | -0.29 | -2.05 | -0.05 | -2.09 |
