Binding information for 1nms_ligand_1_1.mol2(FDBF00047)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1nms_ligand_1_1.mol2 | 1nms | 1 | -6.20 | CCC(=O)O | 5 |
Structure and binding mode of 1nms_ligand_1_1.mol2(FDBF00047)
Important binding residues for 1nms_ligand_1_1.mol2(FDBF00047)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1nms | ARG64 | -0.25 | -51.86 | -52.11 | 41.88 | -10.22 |
| 1nms | LEU119 | -0.08 | -1.71 | -1.79 | 1.46 | -0.33 |
| 1nms | SER120 | -0.56 | 3.00 | 2.44 | -2.97 | -0.52 |
| 1nms | GLN161 | -0.36 | -10.38 | -10.74 | 4.96 | -5.77 |
| 1nms | ALA162 | -0.39 | -1.73 | -2.12 | 1.51 | -0.60 |
| 1nms | ARG207 | -0.23 | -51.46 | -51.69 | 41.57 | -10.12 |
