Binding information for 1d4i_ligand_3_21.mol2(FDBF01388)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d4i_ligand_3_21.mol2 | 1d4i | 1 | -6.32 | C(OC)c1ccccc1 | 9 |
Structure and binding mode of 1d4i_ligand_3_21.mol2(FDBF01388)
Important binding residues for 1d4i_ligand_3_21.mol2(FDBF01388)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1d4i | GLY27 | -0.97 | -0.19 | -1.16 | 0.80 | -0.36 |
| 1d4i | ALA28 | -0.36 | -0.11 | -0.47 | 0.10 | -0.37 |
| 1d4i | GLY49 | -0.54 | -0.40 | -0.94 | 0.59 | -0.35 |
| 1d4i | ILE50 | -0.71 | -0.20 | -0.91 | 0.10 | -0.81 |
| 1d4i | PRO181 | -0.73 | -0.16 | -0.89 | 0.09 | -0.81 |
| 1d4i | VAL182 | -1.23 | 0.11 | -1.12 | -0.02 | -1.14 |
| 1d4i | ILE184 | -0.36 | 0.03 | -0.33 | -0.10 | -0.42 |
