Binding information for 2g1q_ligand_1_3.mol2(FDBF02647)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2g1q_ligand_1_3.mol2 | 2g1q | 0.666667 | -5.93 | C(C)NC(=O)N1NCCC1 | 10 |
Structure and binding mode of 2g1q_ligand_1_3.mol2(FDBF02647)
Important binding residues for 2g1q_ligand_1_3.mol2(FDBF02647)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2g1q | ARG119 | -0.93 | -5.38 | -6.31 | 4.96 | -1.35 |
| 2g1q | PRO137 | -0.41 | 0.04 | -0.37 | 0.01 | -0.36 |
| 2g1q | TYR211 | -1.24 | 0.15 | -1.09 | 0.61 | -0.48 |
| 2g1q | LEU214 | -1.36 | -0.88 | -2.24 | 0.72 | -1.52 |
| 2g1q | GLU215 | -0.96 | -0.31 | -1.27 | 0.90 | -0.37 |
| 2g1q | ALA218 | -0.71 | 0.38 | -0.33 | -0.53 | -0.85 |
