Binding information for 4b5d_ligand_2_12.mol2(FDBF00357)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4b5d_ligand_2_12.mol2 | 4b5d | 1 | -6.10 | c1cncc(c1)OC | 8 |
Structure and binding mode of 4b5d_ligand_2_12.mol2(FDBF00357)
Important binding residues for 4b5d_ligand_2_12.mol2(FDBF00357)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4b5d | VAL154 | -1.31 | -0.46 | -1.77 | 0.39 | -1.38 |
| 4b5d | TYR201 | -1.15 | -0.56 | -1.71 | 0.74 | -0.97 |
| 4b5d | ILE118 | -0.58 | 0.18 | -0.4 | -0.16 | -0.56 |
| 4b5d | LEU126 | -0.67 | -0.52 | -1.19 | 0.79 | -0.40 |
| 4b5d | TRP127 | -0.17 | -0.56 | -0.73 | 0.37 | -0.37 |
| 4b5d | ILE128 | -1.28 | -0.37 | -1.65 | 0.25 | -1.40 |
