Binding information for 4rll_ligand.mol2(FDBF00242)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4rll_ligand.mol2 | 4rll | 0.529412 | -9.38 | O=C(O)c1ccc(/C=N/N=C2c3ccccc3c3ccccc23)cc1 | 26 |
Structure and binding mode of 4rll_ligand.mol2(FDBF00242)
Important binding residues for 4rll_ligand.mol2(FDBF00242)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4rll | LEU45 | -2.61 | -1.25 | -3.86 | 1.25 | -2.61 |
| 4rll | VAL53 | -1.22 | -0.85 | -2.07 | 0.51 | -1.56 |
| 4rll | VAL66 | -0.90 | -0.35 | -1.25 | 0.09 | -1.16 |
| 4rll | LYS68 | 0.39 | -28.71 | -28.32 | 21.46 | -6.85 |
| 4rll | ILE95 | -0.67 | -19.55 | -20.22 | 19.56 | -0.66 |
| 4rll | PHE113 | -1.83 | 0.20 | -1.63 | 0.60 | -1.04 |
| 4rll | VAL116 | -0.68 | 0.51 | -0.17 | -0.18 | -0.35 |
| 4rll | ASN118 | -1.58 | -1.29 | -2.87 | 1.66 | -1.21 |
| 4rll | MET163 | -1.58 | 13.89 | 12.31 | -13.71 | -1.40 |
| 4rll | ILE174 | -2.22 | -4.72 | -6.94 | 2.70 | -4.25 |
| 4rll | ASP175 | -0.68 | 23.41 | 22.73 | -25.72 | -2.98 |
