Binding information for 2avi_ligand_3_0.mol2(FDBF00062)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2avi_ligand_3_0.mol2 | 2avi | 1 | -6.64 | C(=O)(O)CCCC | 7 |
Structure and binding mode of 2avi_ligand_3_0.mol2(FDBF00062)
Important binding residues for 2avi_ligand_3_0.mol2(FDBF00062)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2avi | ALA39 | -0.12 | -8.46 | -8.58 | 4.10 | -4.48 |
| 2avi | THR40 | 0.30 | -4.37 | -4.07 | 1.69 | -2.38 |
| 2avi | ILE44 | -0.10 | -18.99 | -19.09 | 18.63 | -0.47 |
| 2avi | TRP70 | -1.17 | -19.38 | -20.55 | 19.88 | -0.68 |
| 2avi | SER73 | -0.75 | -6.50 | -7.25 | 6.77 | -0.48 |
| 2avi | LEU99 | -0.87 | -1.38 | -2.25 | 1.16 | -1.09 |
| 2avi | ARG114 | -0.06 | -36.56 | -36.62 | 36.28 | -0.34 |
