Binding information for 4o2p_ligand_2_23.mol2(FDBF02647)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4o2p_ligand_2_23.mol2 | 4o2p | 0.507692 | -6.09 | S=C1NC[C@@H]2[C@H](N1)N(NC2)C | 11 |
Structure and binding mode of 4o2p_ligand_2_23.mol2(FDBF02647)
Important binding residues for 4o2p_ligand_2_23.mol2(FDBF02647)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4o2p | VAL281 | -0.95 | -0.16 | -1.11 | -0.05 | -1.15 |
| 4o2p | ALA293 | -0.68 | -0.05 | -0.73 | -0.05 | -0.77 |
| 4o2p | LYS295 | -0.82 | -6.89 | -7.71 | 6.51 | -1.19 |
| 4o2p | THR338 | -0.63 | -0.56 | -1.19 | 0.34 | -0.85 |
| 4o2p | TYR340 | -1.09 | -0.48 | -1.57 | 0.16 | -1.42 |
| 4o2p | MET341 | -1.37 | -2.37 | -3.74 | 1.68 | -2.06 |
| 4o2p | LEU393 | -1.84 | 0.16 | -1.68 | -0.30 | -1.98 |
