Binding information for 3m8p_ligand_frag_4.mol2(FDBF02254)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3m8p_ligand_frag_4.mol2 | 3m8p | 1 | -7.00 | c1ccc(cc1)C#N | 8 |
Structure and binding mode of 3m8p_ligand_frag_4.mol2(FDBF02254)
Important binding residues for 3m8p_ligand_frag_4.mol2(FDBF02254)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3m8p | LEU100 | -0.70 | 0.37 | -0.33 | -0.46 | -0.79 |
| 3m8p | LYS103 | -1.43 | 1.38 | -0.05 | -1.12 | -1.18 |
| 3m8p | VAL106 | -0.72 | 0.14 | -0.58 | -0.24 | -0.82 |
| 3m8p | PHE227 | -0.50 | -0.56 | -1.06 | 0.41 | -0.65 |
| 3m8p | LEU234 | -1.51 | 0.69 | -0.82 | -0.90 | -1.72 |
| 3m8p | HIS235 | -0.36 | -1.24 | -1.6 | 1.21 | -0.39 |
| 3m8p | PRO236 | -1.00 | -0.75 | -1.75 | 1.13 | -0.61 |
| 3m8p | TYR318 | -1.47 | 0.73 | -0.74 | -0.08 | -0.82 |
