Binding information for 1o79_ligand.mol2(FDBF04486)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1o79_ligand.mol2 | 1o79 | 0.580153 | -11.06 | C1CC[NH+](CC1)Cc1ccc(cc1)[C@H]1CC[C@@H](CC1)N(C(=O)Oc1ccc(cc1)Cl)C | 32 |
Structure and binding mode of 1o79_ligand.mol2(FDBF04486)
Important binding residues for 1o79_ligand.mol2(FDBF04486)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1o79 | LEU36 | -0.34 | -14.06 | -14.4 | 14.06 | -0.34 |
| 1o79 | MET42 | -0.32 | -9.82 | -10.14 | 9.81 | -0.32 |
| 1o79 | PHE129 | -1.10 | -7.75 | -8.85 | 8.07 | -0.79 |
| 1o79 | TRP169 | -2.11 | -0.86 | -2.97 | 1.36 | -1.61 |
| 1o79 | ALA170 | -0.99 | 0.08 | -0.91 | 0.08 | -0.84 |
| 1o79 | THR173 | -0.78 | -0.16 | -0.94 | 0.08 | -0.86 |
| 1o79 | ILE261 | -0.92 | 0.77 | -0.15 | -0.67 | -0.81 |
| 1o79 | PRO263 | -1.88 | 0.77 | -1.11 | -0.67 | -1.78 |
| 1o79 | SER307 | -0.76 | 1.02 | 0.26 | -0.59 | -0.33 |
| 1o79 | TRP312 | -1.48 | -0.30 | -1.78 | 0.88 | -0.90 |
| 1o79 | ALA364 | -0.07 | 0.95 | 0.88 | -1.30 | -0.42 |
| 1o79 | PHE365 | -2.18 | -0.42 | -2.6 | 0.34 | -2.26 |
| 1o79 | PHE437 | -1.45 | -0.80 | -2.25 | 1.37 | -0.88 |
| 1o79 | VAL440 | -0.58 | -0.07 | -0.65 | 0.09 | -0.56 |
| 1o79 | TRP489 | -2.04 | -2.53 | -4.57 | 3.15 | -1.41 |
| 1o79 | GLY600 | -0.59 | -0.49 | -1.08 | 0.71 | -0.37 |
| 1o79 | PHE601 | -1.68 | -14.60 | -16.28 | 15.19 | -1.10 |
| 1o79 | PHE605 | -2.09 | -0.47 | -2.56 | 0.62 | -1.94 |
| 1o79 | LEU607 | -0.87 | -14.99 | -15.86 | 15.12 | -0.73 |
