Binding information for 4w52_ligand_frag_0.mol2(FDBF00005)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4w52_ligand_frag_0.mol2 | 4w52 | 1 | -6.95 | c1ccccc1 | 6 |
Structure and binding mode of 4w52_ligand_frag_0.mol2(FDBF00005)
Important binding residues for 4w52_ligand_frag_0.mol2(FDBF00005)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4w52 | ILE78 | -0.64 | 0.02 | -0.62 | -0.01 | -0.63 |
| 4w52 | LEU84 | -1.01 | -0.20 | -1.21 | 0.17 | -1.04 |
| 4w52 | VAL87 | -0.74 | 0.17 | -0.57 | -0.20 | -0.77 |
| 4w52 | TYR88 | -0.73 | -0.16 | -0.89 | 0.20 | -0.68 |
| 4w52 | ALA99 | -0.96 | -0.58 | -1.54 | 0.24 | -1.29 |
| 4w52 | MET102 | -0.46 | -0.08 | -0.54 | 0.09 | -0.44 |
| 4w52 | VAL103 | -0.32 | -0.02 | -0.34 | -0.02 | -0.35 |
| 4w52 | LEU118 | -0.84 | -0.08 | -0.92 | 0.07 | -0.85 |
| 4w52 | LEU121 | -0.50 | 0.14 | -0.36 | 0.02 | -0.34 |
| 4w52 | PHE153 | -0.51 | -0.18 | -0.69 | 0.35 | -0.34 |
