Binding information for 4gg5_ligand_2_1.mol2(FDBF02457)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gg5_ligand_2_1.mol2 | 4gg5 | 0.666667 | -7.54 | Nc1c2cc(cnc2ccc1)N1CC[NH+](CC1)C | 18 |
Structure and binding mode of 4gg5_ligand_2_1.mol2(FDBF02457)
Important binding residues for 4gg5_ligand_2_1.mol2(FDBF02457)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gg5 | ILE1084 | -3.01 | -3.35 | -6.36 | 3.60 | -2.76 |
| 4gg5 | VAL1092 | -1.00 | -0.46 | -1.46 | 0.10 | -1.36 |
| 4gg5 | ALA1108 | -0.81 | 0.27 | -0.54 | -0.40 | -0.94 |
| 4gg5 | LEU1157 | -0.31 | 0.22 | -0.09 | -0.27 | -0.36 |
| 4gg5 | TYR1159 | -2.03 | -2.08 | -4.11 | 2.08 | -2.03 |
| 4gg5 | MET1160 | -1.12 | -4.67 | -5.79 | 4.09 | -1.69 |
| 4gg5 | GLY1163 | -1.08 | 1.79 | 0.71 | -2.04 | -1.33 |
| 4gg5 | MET1211 | -1.23 | 0.66 | -0.57 | -0.90 | -1.47 |
