Binding information for 2ama_ligand.mol2(FDBF01761)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ama_ligand.mol2 | 2ama | 0.863636 | -10.19 | C1CC(=O)C[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1O)C | 22 |
Structure and binding mode of 2ama_ligand.mol2(FDBF01761)
Important binding residues for 2ama_ligand.mol2(FDBF01761)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ama | LEU701 | -0.98 | -0.40 | -1.38 | 0.59 | -0.79 |
| 2ama | LEU704 | -2.56 | -0.14 | -2.7 | 0.51 | -2.19 |
| 2ama | ASN705 | -0.85 | -4.36 | -5.21 | 4.36 | -0.86 |
| 2ama | LEU707 | -1.52 | 0.09 | -1.43 | -0.45 | -1.88 |
| 2ama | GLY708 | -0.93 | 0.22 | -0.71 | -0.44 | -1.14 |
| 2ama | GLN711 | -0.57 | -0.11 | -0.68 | 0.28 | -0.40 |
| 2ama | MET742 | -1.45 | -0.43 | -1.88 | 0.85 | -1.03 |
| 2ama | MET745 | -1.80 | 0.54 | -1.26 | -0.02 | -1.27 |
| 2ama | VAL746 | -1.03 | 0.20 | -0.83 | -0.37 | -1.20 |
| 2ama | MET749 | -1.12 | -0.30 | -1.42 | 0.12 | -1.30 |
| 2ama | ARG752 | -0.29 | -5.75 | -6.04 | 5.65 | -0.40 |
| 2ama | PHE764 | -1.57 | 0.33 | -1.24 | -0.16 | -1.40 |
| 2ama | LEU873 | -1.56 | 0.24 | -1.32 | -0.13 | -1.44 |
| 2ama | PHE876 | -0.82 | 0.07 | -0.75 | -0.19 | -0.94 |
| 2ama | LEU880 | -0.50 | -1.07 | -1.57 | 0.42 | -1.15 |
| 2ama | MET895 | -0.92 | -0.38 | -1.3 | 0.74 | -0.56 |
