Binding information for 1n8u_ligand_3_164.mol2(FDBF06812)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1n8u_ligand_3_164.mol2 | 1n8u | 0.428571 | -6.13 | CCCCBr | 5 |
Structure and binding mode of 1n8u_ligand_3_164.mol2(FDBF06812)
Important binding residues for 1n8u_ligand_3_164.mol2(FDBF06812)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1n8u | LEU23 | -0.66 | 0.13 | -0.53 | -0.03 | -0.56 |
| 1n8u | TYR26 | -1.63 | 0.23 | -1.4 | -0.11 | -1.52 |
| 1n8u | VAL27 | -1.12 | 0.26 | -0.86 | -0.18 | -1.04 |
| 1n8u | VAL30 | -0.63 | -0.29 | -0.92 | 0.14 | -0.78 |
| 1n8u | LEU43 | -0.48 | -0.07 | -0.55 | -0.03 | -0.58 |
| 1n8u | VAL69 | -0.77 | 0.71 | -0.06 | -0.40 | -0.45 |
| 1n8u | LEU73 | -0.54 | -0.45 | -0.99 | 0.54 | -0.44 |
| 1n8u | LEU84 | -0.72 | 0.15 | -0.57 | -0.06 | -0.63 |
