Binding information for 4x49_ligand.mol2(FDBF00271)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x49_ligand.mol2 | 4x49 | 0.578947 | -8.08 | C(=O)(O)C1=C[C@H]([C@@H]([C@H](C1)[NH3+])NC(=O)C)OC(CC)CC | 21 |
Structure and binding mode of 4x49_ligand.mol2(FDBF00271)
Important binding residues for 4x49_ligand.mol2(FDBF00271)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x49 | ARG257 | -0.79 | -12.40 | -13.19 | 7.94 | -5.25 |
| 4x49 | ILE258 | -0.72 | -3.90 | -4.62 | 3.74 | -0.88 |
| 4x49 | ASP274 | -0.08 | -12.45 | -12.53 | 11.76 | -0.77 |
| 4x49 | ASP282 | -2.05 | -8.84 | -10.89 | 6.41 | -4.49 |
| 4x49 | ASP339 | 1.22 | -41.41 | -40.19 | 32.86 | -7.33 |
| 4x49 | VAL502 | -0.73 | 1.01 | 0.28 | -1.12 | -0.85 |
| 4x49 | ARG575 | -0.62 | -17.61 | -18.23 | 10.38 | -7.85 |
| 4x49 | THR609 | -0.14 | 0.11 | -0.03 | -0.40 | -0.42 |
| 4x49 | ARG637 | 0.64 | -27.29 | -26.65 | 15.55 | -11.10 |
| 4x49 | TRP698 | -1.30 | 0.10 | -1.2 | 0.22 | -0.98 |
