Binding information for 4gqp_ligand_1_1.mol2(FDBF00023)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gqp_ligand_1_1.mol2 | 4gqp | 1 | -7.24 | Cc1ccccc1 | 7 |
Structure and binding mode of 4gqp_ligand_1_1.mol2(FDBF00023)
Important binding residues for 4gqp_ligand_1_1.mol2(FDBF00023)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gqp | TYR33 | -1.51 | 0.06 | -1.45 | 0.52 | -0.93 |
| 4gqp | TYR50 | -0.86 | -0.20 | -1.06 | 0.56 | -0.49 |
| 4gqp | PHE95 | -1.64 | -0.20 | -1.84 | 0.62 | -1.22 |
| 4gqp | TRP1091 | -1.22 | -0.26 | -1.48 | 0.88 | -0.60 |
| 4gqp | PHE1096 | -0.97 | -0.67 | -1.64 | 0.81 | -0.84 |
