Binding information for 2r59_ligand_1_1.mol2(FDBF00040)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2r59_ligand_1_1.mol2 | 2r59 | 1 | -5.76 | C([NH3+])C | 3 |
Structure and binding mode of 2r59_ligand_1_1.mol2(FDBF00040)
Important binding residues for 2r59_ligand_1_1.mol2(FDBF00040)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2r59 | GLN136 | 0.63 | -10.76 | -10.13 | 5.96 | -4.18 |
| 2r59 | TYR267 | -0.33 | 0.57 | 0.24 | -0.60 | -0.35 |
| 2r59 | MET270 | -0.59 | 0.09 | -0.5 | -0.17 | -0.68 |
| 2r59 | GLU271 | 2.66 | -58.37 | -55.71 | 46.36 | -9.35 |
| 2r59 | GLU296 | -0.11 | -29.53 | -29.64 | 29.01 | -0.63 |
| 2r59 | PHE314 | -0.27 | -16.78 | -17.05 | 16.73 | -0.31 |
| 2r59 | GLU318 | -0.54 | -58.53 | -59.07 | 52.08 | -6.99 |
| 2r59 | TYR378 | -0.47 | -0.59 | -1.06 | 0.57 | -0.48 |
