Binding information for 3gi4_ligand_2_65.mol2(FDBF01339)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gi4_ligand_2_65.mol2 | 3gi4 | 0.666667 | -6.07 | c1(cccc(c1)C(F)(F)F)N1C(=O)OCC1 | 16 |
Structure and binding mode of 3gi4_ligand_2_65.mol2(FDBF01339)
Important binding residues for 3gi4_ligand_2_65.mol2(FDBF01339)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gi4 | ALA28 | 0.28 | -1.12 | -0.84 | 0.32 | -0.53 |
| 3gi4 | PHE53 | -0.58 | 0.02 | -0.56 | 0.04 | -0.53 |
| 3gi4 | ARG8 | -0.75 | -1.05 | -1.8 | 1.04 | -0.76 |
| 3gi4 | ILE50 | -0.46 | 0.23 | -0.23 | -0.23 | -0.47 |
| 3gi4 | PRO81 | -0.42 | -0.16 | -0.58 | 0.05 | -0.53 |
