Binding information for 2gqn_ligand_1_3.mol2(FDBF02591)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2gqn_ligand_1_3.mol2 | 2gqn | 0.25 | -5.47 | C(=O)NN=C | 5 |
Structure and binding mode of 2gqn_ligand_1_3.mol2(FDBF02591)
Important binding residues for 2gqn_ligand_1_3.mol2(FDBF02591)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2gqn | TYR111 | -0.84 | -0.60 | -1.44 | 1.01 | -0.43 |
| 2gqn | TRP340 | -1.05 | -1.13 | -2.18 | 0.94 | -1.24 |
| 2gqn | ARG372 | 0.03 | -6.72 | -6.69 | 6.37 | -0.31 |
