Binding information for 2yer_ligand_frag_1.mol2(FDBF02596)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yer_ligand_frag_1.mol2 | 2yer | 0.550562 | -7.81 | C1C[C@@H]2[C@H](CC1)[N+]1C(=NNC1=O)CC2 | 14 |
Structure and binding mode of 2yer_ligand_frag_1.mol2(FDBF02596)
Important binding residues for 2yer_ligand_frag_1.mol2(FDBF02596)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2yer | LEU15 | -2.52 | -0.96 | -3.48 | 1.13 | -2.34 |
| 2yer | VAL23 | -1.26 | -0.13 | -1.39 | -0.17 | -1.56 |
| 2yer | ALA36 | -0.71 | -0.14 | -0.85 | 0.17 | -0.69 |
| 2yer | LEU84 | -0.61 | 0.30 | -0.31 | -0.24 | -0.55 |
| 2yer | GLU85 | -0.08 | -3.38 | -3.46 | 1.47 | -2.00 |
| 2yer | TYR86 | -0.96 | -2.16 | -3.12 | 0.78 | -2.34 |
| 2yer | CYS87 | -0.53 | -2.49 | -3.02 | 1.16 | -1.86 |
| 2yer | GLY90 | -0.46 | 0.26 | -0.2 | -0.30 | -0.50 |
| 2yer | LEU137 | -1.66 | -0.24 | -1.9 | 0.11 | -1.79 |
