Binding information for 4w53_ligand_frag_0.mol2(FDBF00023)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4w53_ligand_frag_0.mol2 | 4w53 | 1 | -7.31 | Cc1ccccc1 | 7 |
Structure and binding mode of 4w53_ligand_frag_0.mol2(FDBF00023)
Important binding residues for 4w53_ligand_frag_0.mol2(FDBF00023)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4w53 | ILE78 | -0.70 | 0.04 | -0.66 | -0.02 | -0.69 |
| 4w53 | LEU84 | -1.34 | -0.28 | -1.62 | 0.21 | -1.42 |
| 4w53 | VAL87 | -0.76 | 0.19 | -0.57 | -0.20 | -0.78 |
| 4w53 | TYR88 | -0.66 | -0.17 | -0.83 | 0.22 | -0.61 |
| 4w53 | ALA99 | -1.16 | -0.67 | -1.83 | 0.35 | -1.49 |
| 4w53 | MET102 | -0.51 | -0.07 | -0.58 | 0.12 | -0.46 |
| 4w53 | VAL103 | -0.44 | 0.01 | -0.43 | -0.04 | -0.47 |
| 4w53 | LEU118 | -0.97 | -0.06 | -1.03 | 0.06 | -0.97 |
