Binding information for 4rwj_ligand_2_6.mol2(FDBF00296)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4rwj_ligand_2_6.mol2 | 4rwj | 1 | -6.79 | c1cc(cc(c1)OC)OC | 10 |
Structure and binding mode of 4rwj_ligand_2_6.mol2(FDBF00296)
Important binding residues for 4rwj_ligand_2_6.mol2(FDBF00296)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4rwj | PHE489 | -0.87 | 0.13 | -0.74 | 0.07 | -0.66 |
| 4rwj | VAL492 | -0.44 | -0.00 | -0.44 | -0.06 | -0.51 |
| 4rwj | LYS514 | -1.28 | -1.99 | -3.27 | 1.47 | -1.80 |
| 4rwj | MET535 | -0.96 | -1.39 | -2.35 | 1.49 | -0.86 |
| 4rwj | ILE545 | -1.50 | -0.50 | -2 | 0.43 | -1.56 |
| 4rwj | VAL559 | -0.62 | 0.35 | -0.27 | -0.27 | -0.55 |
| 4rwj | VAL561 | -1.16 | -0.26 | -1.42 | -0.13 | -1.55 |
| 4rwj | ALA640 | -0.85 | -0.80 | -1.65 | 0.39 | -1.25 |
| 4rwj | PHE642 | -0.77 | 0.03 | -0.74 | 0.44 | -0.31 |
