Binding information for 4l34_ligand_1_1.mol2(FDBF00180)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4l34_ligand_1_1.mol2 | 4l34 | 1 | -6.95 | c1ccc(cc1)c1[nH]nnn1 | 11 |
Structure and binding mode of 4l34_ligand_1_1.mol2(FDBF00180)
Important binding residues for 4l34_ligand_1_1.mol2(FDBF00180)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4l34 | HIS1031 | -0.55 | -2.11 | -2.66 | 2.34 | -0.32 |
| 4l34 | SER1033 | -0.83 | -1.30 | -2.13 | 1.18 | -0.94 |
| 4l34 | PRO1034 | -0.83 | -2.33 | -3.16 | 2.37 | -0.79 |
| 4l34 | PHE1035 | -1.06 | -1.21 | -2.27 | 1.38 | -0.90 |
| 4l34 | TYR1050 | -1.60 | -1.54 | -3.14 | 1.84 | -1.31 |
| 4l34 | TYR1071 | -1.62 | 0.73 | -0.89 | -0.21 | -1.11 |
| 4l34 | GLY1074 | -0.38 | -3.54 | -3.92 | 3.00 | -0.93 |
| 4l34 | ILE1075 | -1.83 | -1.50 | -3.33 | 1.43 | -1.90 |
