Binding information for 3gi4_ligand_4_483.mol2(FDBF01343)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gi4_ligand_4_483.mol2 | 3gi4 | 0.79798 | -6.42 | N(C(=O)[C@H]1OC(=O)N(c2ccccc2)C1)CC | 17 |
Structure and binding mode of 3gi4_ligand_4_483.mol2(FDBF01343)
Important binding residues for 3gi4_ligand_4_483.mol2(FDBF01343)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gi4 | GLY27 | -1.24 | -0.77 | -2.01 | 1.27 | -0.74 |
| 3gi4 | ALA28 | -0.22 | -1.32 | -1.54 | 0.61 | -0.93 |
| 3gi4 | GLY49 | -0.97 | -0.68 | -1.65 | 1.00 | -0.66 |
| 3gi4 | ILE50 | -0.42 | -0.50 | -0.92 | 0.44 | -0.49 |
| 3gi4 | ARG8 | -0.75 | -2.34 | -3.09 | 2.19 | -0.91 |
| 3gi4 | ILE50 | -0.92 | -0.41 | -1.33 | 0.22 | -1.11 |
| 3gi4 | ILE84 | -0.47 | 0.07 | -0.4 | -0.15 | -0.55 |
