Binding information for 2g1q_ligand_2_9.mol2(FDBF02647)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2g1q_ligand_2_9.mol2 | 2g1q | 0.637931 | -6.22 | C(C)NC(=O)N1NCC[C@@H]1C | 11 |
Structure and binding mode of 2g1q_ligand_2_9.mol2(FDBF02647)
Important binding residues for 2g1q_ligand_2_9.mol2(FDBF02647)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2g1q | GLU118 | -0.53 | 0.18 | -0.35 | 0.04 | -0.31 |
| 2g1q | ARG119 | -1.08 | -5.35 | -6.43 | 4.93 | -1.51 |
| 2g1q | PRO137 | -0.44 | 0.06 | -0.38 | 0.00 | -0.38 |
| 2g1q | TYR211 | -1.26 | 0.16 | -1.1 | 0.65 | -0.45 |
| 2g1q | LEU214 | -1.37 | -0.87 | -2.24 | 0.71 | -1.53 |
| 2g1q | GLU215 | -0.97 | -0.29 | -1.26 | 0.90 | -0.36 |
| 2g1q | ALA218 | -0.73 | 0.37 | -0.36 | -0.53 | -0.88 |
