Binding information for 3fr2_ligand_frag_0.mol2(FDBF00390)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fr2_ligand_frag_0.mol2 | 3fr2 | 0.773585 | -8.00 | O=C(O)[C@H]1CCC[C@@H]2[C@H]3CCCC[C@H]3[NH2+][C@H]12 | 16 |
Structure and binding mode of 3fr2_ligand_frag_0.mol2(FDBF00390)
Important binding residues for 3fr2_ligand_frag_0.mol2(FDBF00390)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fr2 | TYR19 | -0.83 | -14.58 | -15.41 | 14.83 | -0.58 |
| 3fr2 | MET20 | -0.77 | -0.34 | -1.11 | 0.48 | -0.64 |
| 3fr2 | ALA33 | -0.40 | 0.76 | 0.36 | -0.79 | -0.43 |
| 3fr2 | PRO38 | -0.36 | -0.81 | -1.17 | 0.74 | -0.43 |
| 3fr2 | THR74 | -0.32 | -16.08 | -16.4 | 15.93 | -0.47 |
| 3fr2 | ARG78 | -0.57 | -4.67 | -5.24 | 4.60 | -0.64 |
| 3fr2 | ILE104 | -0.87 | -0.72 | -1.59 | 0.62 | -0.97 |
| 3fr2 | VAL115 | -0.42 | -19.93 | -20.35 | 19.57 | -0.78 |
| 3fr2 | CYS117 | -0.57 | -0.84 | -1.41 | 1.11 | -0.31 |
| 3fr2 | ARG126 | 0.91 | -44.84 | -43.93 | 37.43 | -6.50 |
| 3fr2 | TYR128 | 1.02 | 5.64 | 6.66 | -7.07 | -0.41 |
