Binding information for 2avi_ligand_2_0.mol2(FDBF00061)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2avi_ligand_2_0.mol2 | 2avi | 1 | -6.40 | C(=O)(O)CCC | 6 |
Structure and binding mode of 2avi_ligand_2_0.mol2(FDBF00061)
Important binding residues for 2avi_ligand_2_0.mol2(FDBF00061)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2avi | THR35 | -0.38 | -1.51 | -1.89 | 1.53 | -0.35 |
| 2avi | ALA39 | -0.04 | -8.51 | -8.55 | 4.15 | -4.39 |
| 2avi | THR40 | 0.30 | -4.40 | -4.1 | 1.72 | -2.38 |
| 2avi | ILE44 | -0.09 | -19.04 | -19.13 | 18.68 | -0.45 |
| 2avi | TRP70 | -1.10 | -19.47 | -20.57 | 19.93 | -0.63 |
| 2avi | SER73 | -0.74 | -6.54 | -7.28 | 6.79 | -0.49 |
| 2avi | LEU99 | -0.77 | -1.39 | -2.16 | 1.18 | -0.98 |
| 2avi | ARG114 | -0.05 | -36.59 | -36.64 | 36.28 | -0.37 |
