Binding information for 3gi5_ligand_4_165.mol2(FDBF01343)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gi5_ligand_4_165.mol2 | 3gi5 | 0.79798 | -6.47 | C(C)NC(=O)[C@H]1OC(=O)N(c2ccccc2)C1 | 17 |
Structure and binding mode of 3gi5_ligand_4_165.mol2(FDBF01343)
Important binding residues for 3gi5_ligand_4_165.mol2(FDBF01343)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gi5 | GLY27 | -1.25 | -0.57 | -1.82 | 1.15 | -0.67 |
| 3gi5 | ALA28 | -0.39 | -1.34 | -1.73 | 0.61 | -1.12 |
| 3gi5 | GLY49 | -0.91 | -0.82 | -1.73 | 1.00 | -0.73 |
| 3gi5 | ILE50 | -0.43 | -0.54 | -0.97 | 0.48 | -0.50 |
| 3gi5 | ARG8 | -0.75 | -2.18 | -2.93 | 2.09 | -0.83 |
| 3gi5 | ILE50 | -0.94 | -0.35 | -1.29 | 0.17 | -1.12 |
| 3gi5 | ILE84 | -0.47 | 0.07 | -0.4 | -0.15 | -0.55 |
