Binding information for 1n8u_ligand_2_54.mol2(FDBF06812)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1n8u_ligand_2_54.mol2 | 1n8u | 0.5 | -5.92 | CCCBr | 4 |
Structure and binding mode of 1n8u_ligand_2_54.mol2(FDBF06812)
Important binding residues for 1n8u_ligand_2_54.mol2(FDBF06812)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1n8u | LEU23 | -0.40 | 0.13 | -0.27 | -0.05 | -0.33 |
| 1n8u | TYR26 | -1.21 | 0.23 | -0.98 | -0.19 | -1.16 |
| 1n8u | VAL27 | -1.08 | 0.26 | -0.82 | -0.19 | -1.01 |
| 1n8u | VAL30 | -0.62 | -0.30 | -0.92 | 0.15 | -0.77 |
| 1n8u | LEU43 | -0.43 | -0.07 | -0.5 | -0.02 | -0.52 |
| 1n8u | VAL69 | -0.57 | 0.70 | 0.13 | -0.46 | -0.33 |
| 1n8u | LEU73 | -0.52 | -0.44 | -0.96 | 0.53 | -0.43 |
| 1n8u | LEU84 | -0.71 | 0.16 | -0.55 | -0.08 | -0.62 |
