Binding information for 4gg5_ligand_3_3.mol2(FDBF02457)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gg5_ligand_3_3.mol2 | 4gg5 | 0.666667 | -7.65 | N(c1c2cc(cnc2ccc1)N1CC[NH+](CC1)C)C | 19 |
Structure and binding mode of 4gg5_ligand_3_3.mol2(FDBF02457)
Important binding residues for 4gg5_ligand_3_3.mol2(FDBF02457)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gg5 | ILE1084 | -3.10 | -3.38 | -6.48 | 3.66 | -2.82 |
| 4gg5 | VAL1092 | -1.08 | -0.49 | -1.57 | 0.12 | -1.45 |
| 4gg5 | ALA1108 | -0.82 | 0.28 | -0.54 | -0.43 | -0.97 |
| 4gg5 | LEU1157 | -0.32 | 0.21 | -0.11 | -0.28 | -0.39 |
| 4gg5 | TYR1159 | -2.04 | -2.08 | -4.12 | 2.07 | -2.05 |
| 4gg5 | MET1160 | -1.14 | -4.65 | -5.79 | 4.08 | -1.71 |
| 4gg5 | GLY1163 | -1.09 | 1.71 | 0.62 | -2.03 | -1.41 |
| 4gg5 | MET1211 | -1.35 | 0.58 | -0.77 | -0.88 | -1.65 |
| 4gg5 | TYR1230 | -0.82 | -1.10 | -1.92 | 1.15 | -0.76 |
