Binding information for 3gi5_ligand_1_1.mol2(FDBF01342)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gi5_ligand_1_1.mol2 | 3gi5 | 0.76 | -5.91 | c1cccc(c1)N1C(=O)OCC1 | 12 |
Structure and binding mode of 3gi5_ligand_1_1.mol2(FDBF01342)
Important binding residues for 3gi5_ligand_1_1.mol2(FDBF01342)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gi5 | ALA28 | 0.09 | -1.38 | -1.29 | 0.52 | -0.77 |
| 3gi5 | ARG8 | -0.72 | -2.46 | -3.18 | 2.35 | -0.83 |
| 3gi5 | ILE50 | -0.45 | 0.06 | -0.39 | -0.09 | -0.47 |
