Binding information for 3gi4_ligand_1_10.mol2(FDBF01342)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gi4_ligand_1_10.mol2 | 3gi4 | 0.76 | -5.87 | c1(ccccc1)N1C(=O)OCC1 | 12 |
Structure and binding mode of 3gi4_ligand_1_10.mol2(FDBF01342)
Important binding residues for 3gi4_ligand_1_10.mol2(FDBF01342)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gi4 | ALA28 | 0.28 | -1.35 | -1.07 | 0.48 | -0.59 |
| 3gi4 | ARG8 | -0.73 | -2.66 | -3.39 | 2.47 | -0.92 |
| 3gi4 | ILE50 | -0.44 | 0.06 | -0.38 | -0.08 | -0.46 |
