Binding information for 3fr4_ligand_frag_3.mol2(FDBF00390)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fr4_ligand_frag_3.mol2 | 3fr4 | 0.773585 | -7.92 | [NH2+]1[C@@H]2CCCC[C@H]2[C@H]2[C@H]1[C@@H](CCC2)C(=O)O | 16 |
Structure and binding mode of 3fr4_ligand_frag_3.mol2(FDBF00390)
Important binding residues for 3fr4_ligand_frag_3.mol2(FDBF00390)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fr4 | TYR19 | -0.89 | -14.77 | -15.66 | 15.03 | -0.62 |
| 3fr4 | MET20 | -0.85 | -0.24 | -1.09 | 0.40 | -0.69 |
| 3fr4 | ALA33 | -0.39 | 0.85 | 0.46 | -0.90 | -0.44 |
| 3fr4 | PRO38 | -0.40 | -1.16 | -1.56 | 1.03 | -0.52 |
| 3fr4 | THR74 | -0.33 | -15.80 | -16.13 | 15.71 | -0.43 |
| 3fr4 | ALA75 | -0.26 | -1.21 | -1.47 | 1.12 | -0.35 |
| 3fr4 | ARG78 | -0.56 | -4.74 | -5.3 | 4.63 | -0.67 |
| 3fr4 | ILE104 | -0.92 | -0.65 | -1.57 | 0.54 | -1.03 |
| 3fr4 | VAL115 | -0.43 | -19.66 | -20.09 | 19.27 | -0.81 |
| 3fr4 | ARG126 | 3.12 | -49.50 | -46.38 | 39.92 | -6.46 |
