Binding information for 2o4r_ligand_2_2.mol2(FDBF07467)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2o4r_ligand_2_2.mol2 | 2o4r | 0.571429 | -6.65 | C(C(O)(C)C)CC | 7 |
Structure and binding mode of 2o4r_ligand_2_2.mol2(FDBF07467)
Important binding residues for 2o4r_ligand_2_2.mol2(FDBF07467)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2o4r | LEU223 | -0.50 | -0.06 | -0.56 | 0.07 | -0.50 |
| 2o4r | LEU226 | -0.32 | 0.00 | -0.32 | 0.01 | -0.31 |
| 2o4r | ALA227 | -0.34 | 0.04 | -0.3 | -0.08 | -0.38 |
| 2o4r | VAL230 | -0.86 | 0.11 | -0.75 | -0.18 | -0.92 |
| 2o4r | ILE264 | -0.49 | -0.04 | -0.53 | -0.01 | -0.54 |
| 2o4r | HIS301 | -0.25 | -2.48 | -2.73 | 1.58 | -1.15 |
| 2o4r | HIS393 | 0.04 | -4.60 | -4.56 | 3.37 | -1.19 |
| 2o4r | LEU400 | -0.59 | 0.39 | -0.2 | -0.32 | -0.52 |
| 2o4r | LEU410 | -0.39 | 0.11 | -0.28 | -0.07 | -0.36 |
