Binding information for 2ynd_ligand_1_1.mol2(FDBF01634)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ynd_ligand_1_1.mol2 | 2ynd | 0.894737 | -6.47 | C1CN(CC[NH2+]1)c1ccccn1 | 12 |
Structure and binding mode of 2ynd_ligand_1_1.mol2(FDBF01634)
Important binding residues for 2ynd_ligand_1_1.mol2(FDBF01634)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ynd | VAL96 | -0.69 | 0.55 | -0.14 | -0.77 | -0.91 |
| 2ynd | PHE105 | -1.17 | 0.50 | -0.67 | -0.42 | -1.08 |
| 2ynd | TYR107 | -0.47 | -13.40 | -13.87 | 13.50 | -0.37 |
| 2ynd | ALA198 | -0.56 | 0.21 | -0.35 | -0.40 | -0.75 |
| 2ynd | TYR211 | -1.11 | -1.09 | -2.2 | 1.36 | -0.84 |
| 2ynd | LEU388 | -1.59 | 1.03 | -0.56 | -1.15 | -1.70 |
| 2ynd | LEU410 | -0.78 | -47.69 | -48.47 | 47.93 | -0.53 |
