Binding information for 3ia6_ligand_3_21.mol2(FDBF00206)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ia6_ligand_3_21.mol2 | 3ia6 | 0.790698 | -7.37 | Cc1ccc(cc1)CCC(=O)O | 12 |
Structure and binding mode of 3ia6_ligand_3_21.mol2(FDBF00206)
Important binding residues for 3ia6_ligand_3_21.mol2(FDBF00206)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ia6 | CYS285 | -1.81 | -0.17 | -1.98 | 0.36 | -1.62 |
| 3ia6 | ARG288 | -0.62 | -15.75 | -16.37 | 15.43 | -0.94 |
| 3ia6 | SER289 | 0.55 | -10.79 | -10.24 | 9.11 | -1.13 |
| 3ia6 | HIS323 | 0.15 | 7.23 | 7.38 | -11.23 | -3.85 |
| 3ia6 | ILE326 | -0.83 | -18.47 | -19.3 | 18.26 | -1.04 |
| 3ia6 | LEU330 | -0.99 | 12.29 | 11.3 | -12.02 | -0.73 |
| 3ia6 | PHE363 | -0.46 | -14.09 | -14.55 | 14.22 | -0.33 |
| 3ia6 | LYS367 | -0.29 | -33.80 | -34.09 | 33.51 | -0.57 |
| 3ia6 | HIS449 | -0.95 | -25.74 | -26.69 | 23.56 | -3.12 |
| 3ia6 | LEU465 | -0.12 | -18.24 | -18.36 | 18.02 | -0.35 |
| 3ia6 | LEU469 | -0.71 | -0.71 | -1.42 | 0.39 | -1.04 |
| 3ia6 | ILE472 | -0.05 | -18.60 | -18.65 | 18.33 | -0.32 |
| 3ia6 | TYR473 | 0.00 | 5.66 | 5.66 | -7.29 | -1.63 |
