Binding information for 4fhh_ligand_3_1.mol2(FDBF07247)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fhh_ligand_3_1.mol2 | 4fhh | 0.815789 | -7.40 | Oc1ccc(cc1C)CCC | 11 |
Structure and binding mode of 4fhh_ligand_3_1.mol2(FDBF07247)
Important binding residues for 4fhh_ligand_3_1.mol2(FDBF07247)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4fhh | LEU258 | -0.56 | -0.05 | -0.61 | 0.07 | -0.54 |
| 4fhh | LEU261 | -1.53 | -0.66 | -2.19 | 0.12 | -2.07 |
| 4fhh | VAL262 | -0.38 | -0.05 | -0.43 | 0.09 | -0.35 |
| 4fhh | SER265 | -0.44 | -1.12 | -1.56 | 0.98 | -0.58 |
| 4fhh | ILE299 | -0.80 | 0.59 | -0.21 | -0.49 | -0.70 |
| 4fhh | ARG302 | -0.28 | -0.48 | -0.76 | 0.18 | -0.58 |
| 4fhh | SER303 | -1.46 | -0.83 | -2.29 | 0.86 | -1.43 |
| 4fhh | TRP314 | -2.37 | -0.32 | -2.69 | 0.74 | -1.94 |
| 4fhh | TYR323 | -1.19 | 0.00 | -1.19 | 0.35 | -0.84 |
| 4fhh | VAL328 | -0.57 | 0.03 | -0.54 | -0.13 | -0.67 |
