Binding information for 2avi_ligand_frag_0.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2avi_ligand_frag_0.mol2 | 2avi | 1 | -5.90 | C(=O)(O)C | 4 |
Structure and binding mode of 2avi_ligand_frag_0.mol2(FDBF00004)
Important binding residues for 2avi_ligand_frag_0.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2avi | ALA39 | 0.23 | -8.74 | -8.51 | 4.60 | -3.91 |
| 2avi | THR40 | 0.24 | -4.35 | -4.11 | 1.80 | -2.31 |
| 2avi | ILE44 | -0.04 | -19.22 | -19.26 | 18.87 | -0.39 |
| 2avi | TRP70 | -0.98 | -19.48 | -20.46 | 19.53 | -0.93 |
| 2avi | PHE72 | -0.67 | -0.15 | -0.82 | 0.23 | -0.59 |
| 2avi | SER73 | -0.65 | -6.67 | -7.32 | 6.87 | -0.45 |
| 2avi | LEU99 | -0.47 | -1.38 | -1.85 | 1.22 | -0.63 |
| 2avi | ARG114 | -0.04 | -36.62 | -36.66 | 36.25 | -0.40 |
