Binding information for 4gg5_ligand_1_0.mol2(FDBF02457)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gg5_ligand_1_0.mol2 | 4gg5 | 0.736842 | -7.58 | c1(cc2c(nc1)cccc2)N1CC[NH+](CC1)C | 17 |
Structure and binding mode of 4gg5_ligand_1_0.mol2(FDBF02457)
Important binding residues for 4gg5_ligand_1_0.mol2(FDBF02457)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gg5 | ILE1084 | -2.83 | -2.72 | -5.55 | 3.10 | -2.44 |
| 4gg5 | VAL1092 | -0.79 | -0.33 | -1.12 | 0.07 | -1.05 |
| 4gg5 | ALA1108 | -0.80 | 0.34 | -0.46 | -0.47 | -0.93 |
| 4gg5 | LEU1157 | -0.30 | 0.23 | -0.07 | -0.28 | -0.35 |
| 4gg5 | TYR1159 | -2.03 | -2.10 | -4.13 | 2.07 | -2.05 |
| 4gg5 | MET1160 | -1.08 | -4.61 | -5.69 | 4.03 | -1.66 |
| 4gg5 | GLY1163 | -1.06 | 1.73 | 0.67 | -1.99 | -1.33 |
| 4gg5 | MET1211 | -1.10 | 0.82 | -0.28 | -1.07 | -1.35 |
