Binding information for 1o0d_ligand_2_7.mol2(FDBF00857)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1o0d_ligand_2_7.mol2 | 1o0d | 1 | -6.14 | C1[N@H+]([C@H](CC1)CNC=O)C | 10 |
Structure and binding mode of 1o0d_ligand_2_7.mol2(FDBF00857)
Important binding residues for 1o0d_ligand_2_7.mol2(FDBF00857)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1o0d | HIS57 | -0.67 | 0.85 | 0.18 | -0.82 | -0.63 |
| 1o0d | TRP60D | -0.33 | -0.32 | -0.65 | 0.25 | -0.40 |
| 1o0d | ALA190 | -0.74 | 0.09 | -0.65 | -0.16 | -0.81 |
| 1o0d | CYS191 | -1.49 | -1.22 | -2.71 | 0.32 | -2.39 |
| 1o0d | VAL213 | -0.54 | 0.29 | -0.25 | -0.24 | -0.49 |
| 1o0d | SER214 | -0.79 | -2.90 | -3.69 | 2.66 | -1.04 |
| 1o0d | TRP215 | -1.58 | -0.73 | -2.31 | 0.72 | -1.58 |
| 1o0d | GLY216 | -0.95 | -0.05 | -1 | 0.11 | -0.89 |
