Binding information for 2gnj_ligand_frag_3.mol2(FDBF00014)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2gnj_ligand_frag_3.mol2 | 2gnj | 1 | -6.39 | c1ccncc1 | 6 |
Structure and binding mode of 2gnj_ligand_frag_3.mol2(FDBF00014)
Important binding residues for 2gnj_ligand_frag_3.mol2(FDBF00014)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2gnj | ILE49 | -0.70 | 0.29 | -0.41 | 0.00 | -0.41 |
| 2gnj | VAL57 | -0.48 | -0.03 | -0.51 | -0.12 | -0.63 |
| 2gnj | ALA70 | -0.55 | -0.14 | -0.69 | 0.06 | -0.63 |
| 2gnj | MET120 | -0.66 | -0.08 | -0.74 | -0.00 | -0.74 |
| 2gnj | TYR122 | -1.02 | -1.77 | -2.79 | 0.52 | -2.27 |
| 2gnj | VAL123 | -0.42 | -2.80 | -3.22 | 0.99 | -2.23 |
| 2gnj | LEU173 | -1.05 | -0.02 | -1.07 | -0.11 | -1.19 |
