Binding information for 1n8v_ligand_2_54.mol2(FDBF06812)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1n8v_ligand_2_54.mol2 | 1n8v | 0.5 | -5.92 | CCCBr | 4 |
Structure and binding mode of 1n8v_ligand_2_54.mol2(FDBF06812)
Important binding residues for 1n8v_ligand_2_54.mol2(FDBF06812)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1n8v | LEU23 | -0.57 | 0.10 | -0.47 | -0.10 | -0.56 |
| 1n8v | TYR26 | -1.16 | 0.31 | -0.85 | -0.23 | -1.08 |
| 1n8v | VAL27 | -1.15 | 0.21 | -0.94 | -0.20 | -1.14 |
| 1n8v | VAL30 | -0.53 | -0.32 | -0.85 | 0.12 | -0.73 |
| 1n8v | LEU43 | -0.58 | -0.08 | -0.66 | -0.04 | -0.69 |
| 1n8v | VAL69 | -0.58 | 0.85 | 0.27 | -0.62 | -0.35 |
| 1n8v | LEU73 | -0.39 | -0.41 | -0.8 | 0.48 | -0.32 |
| 1n8v | LEU84 | -0.73 | 0.19 | -0.54 | -0.12 | -0.65 |
