Binding information for 2va7_ligand_frag_5.mol2(FDBF00702)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2va7_ligand_frag_5.mol2 | 2va7 | 0.68254 | -6.19 | [C@@H]1(CC(=O)N(C(=N1)N)C)C | 10 |
Structure and binding mode of 2va7_ligand_frag_5.mol2(FDBF00702)
Important binding residues for 2va7_ligand_frag_5.mol2(FDBF00702)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2va7 | GLY34 | -0.74 | 0.57 | -0.17 | -1.01 | -1.18 |
| 2va7 | SER35 | -0.93 | -0.85 | -1.78 | 0.41 | -1.36 |
| 2va7 | TYR71 | -1.55 | -0.71 | -2.26 | 1.50 | -0.76 |
| 2va7 | ILE118 | -0.34 | -0.04 | -0.38 | -0.10 | -0.48 |
| 2va7 | GLY230 | -0.84 | 0.63 | -0.21 | -0.26 | -0.48 |
