Binding information for 2o4r_ligand_1_2.mol2(FDBF07563)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2o4r_ligand_1_2.mol2 | 2o4r | 1 | -6.49 | C(C(O)(C)C)C | 6 |
Structure and binding mode of 2o4r_ligand_1_2.mol2(FDBF07563)
Important binding residues for 2o4r_ligand_1_2.mol2(FDBF07563)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2o4r | LEU223 | -0.49 | -0.07 | -0.56 | 0.07 | -0.49 |
| 2o4r | ALA227 | -0.33 | 0.04 | -0.29 | -0.08 | -0.37 |
| 2o4r | VAL230 | -0.81 | 0.11 | -0.7 | -0.16 | -0.87 |
| 2o4r | ILE264 | -0.40 | -0.04 | -0.44 | 0.00 | -0.44 |
| 2o4r | HIS301 | -0.07 | -2.52 | -2.59 | 1.33 | -1.25 |
| 2o4r | HIS393 | -0.13 | -4.52 | -4.65 | 3.17 | -1.49 |
| 2o4r | LEU400 | -0.58 | 0.38 | -0.2 | -0.30 | -0.50 |
| 2o4r | LEU410 | -0.39 | 0.11 | -0.28 | -0.08 | -0.35 |
