Binding information for 1b5g_ligand_2_9.mol2(FDBF01102)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1b5g_ligand_2_9.mol2 | 1b5g | 0.679487 | -6.97 | C1CC[C@@H]2CC[C@](C(=O)N12)([NH3+])Cc1ccccc1 | 18 |
Structure and binding mode of 1b5g_ligand_2_9.mol2(FDBF01102)
Important binding residues for 1b5g_ligand_2_9.mol2(FDBF01102)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1b5g | HIS57 | -1.11 | -0.25 | -1.36 | 0.85 | -0.51 |
| 1b5g | TYR60A | -1.29 | -1.25 | -2.54 | 1.69 | -0.85 |
| 1b5g | LEU99 | -0.98 | -15.68 | -16.66 | 15.75 | -0.91 |
| 1b5g | ILE174 | -0.19 | -14.97 | -15.16 | 14.85 | -0.31 |
| 1b5g | TRP215 | -1.82 | -0.01 | -1.83 | 0.03 | -1.80 |
| 1b5g | GLY216 | -0.71 | -8.44 | -9.15 | 4.79 | -4.36 |
| 1b5g | GLU217 | -0.67 | -46.31 | -46.98 | 45.81 | -1.18 |
