Binding information for 4o75_ligand_4_209.mol2(FDBF02614)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4o75_ligand_4_209.mol2 | 4o75 | 1 | -5.97 | O(C)c1c(OC)cc(cc1OC)N | 13 |
Structure and binding mode of 4o75_ligand_4_209.mol2(FDBF02614)
Important binding residues for 4o75_ligand_4_209.mol2(FDBF02614)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4o75 | PRO82 | -1.09 | -0.94 | -2.03 | 1.47 | -0.57 |
| 4o75 | PHE83 | -0.67 | -0.20 | -0.87 | 0.25 | -0.62 |
| 4o75 | VAL87 | -0.93 | 0.00 | -0.93 | -0.10 | -1.02 |
| 4o75 | LEU92 | -1.37 | 0.08 | -1.29 | -0.09 | -1.38 |
| 4o75 | LEU94 | -0.86 | 0.44 | -0.42 | -0.33 | -0.75 |
| 4o75 | ASN140 | -1.21 | -1.19 | -2.4 | 1.77 | -0.63 |
| 4o75 | ILE146 | -1.48 | -0.25 | -1.73 | 0.05 | -1.68 |
