Binding information for 2va7_ligand_1_4.mol2(FDBF00702)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2va7_ligand_1_4.mol2 | 2va7 | 0.68254 | -6.48 | CC1(CC(=O)N(C(=N1)N)C)C | 11 |
Structure and binding mode of 2va7_ligand_1_4.mol2(FDBF00702)
Important binding residues for 2va7_ligand_1_4.mol2(FDBF00702)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2va7 | GLY34 | -0.75 | 0.55 | -0.2 | -1.02 | -1.23 |
| 2va7 | SER35 | -0.95 | -0.86 | -1.81 | 0.40 | -1.41 |
| 2va7 | TYR71 | -1.72 | -0.71 | -2.43 | 1.55 | -0.88 |
| 2va7 | PHE108 | -0.48 | 0.04 | -0.44 | 0.10 | -0.34 |
| 2va7 | ILE118 | -0.42 | -0.04 | -0.46 | -0.11 | -0.57 |
| 2va7 | GLY230 | -0.90 | 0.60 | -0.3 | -0.20 | -0.51 |
