Binding information for 2g1q_ligand_frag_1.mol2(FDBF02596)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2g1q_ligand_frag_1.mol2 | 2g1q | 0.283582 | -5.72 | C1NN(CC1)C(=O)N | 8 |
Structure and binding mode of 2g1q_ligand_frag_1.mol2(FDBF02596)
Important binding residues for 2g1q_ligand_frag_1.mol2(FDBF02596)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2g1q | ARG119 | -0.78 | -5.05 | -5.83 | 4.62 | -1.21 |
| 2g1q | PRO137 | -0.41 | 0.07 | -0.34 | -0.02 | -0.36 |
| 2g1q | TYR211 | -0.85 | 0.01 | -0.84 | 0.31 | -0.52 |
| 2g1q | LEU214 | -1.25 | -0.82 | -2.07 | 0.68 | -1.40 |
| 2g1q | ALA218 | -0.44 | 0.38 | -0.06 | -0.46 | -0.52 |
