Binding information for 4pin_ligand_1_2.mol2(FDBF00051)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4pin_ligand_1_2.mol2 | 4pin | 1 | -6.02 | c1([nH+]c[nH]c1)C | 6 |
Structure and binding mode of 4pin_ligand_1_2.mol2(FDBF00051)
Important binding residues for 4pin_ligand_1_2.mol2(FDBF00051)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4pin | ILE50 | -0.70 | -1.91 | -2.61 | 1.58 | -1.03 |
| 4pin | TYR206 | -1.11 | 0.16 | -0.95 | 0.46 | -0.48 |
| 4pin | PHE216 | -0.77 | -0.04 | -0.81 | 0.37 | -0.44 |
| 4pin | MET252 | -0.46 | -1.00 | -1.46 | 0.99 | -0.46 |
