Binding information for 4q4i_ligand_2_1.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4q4i_ligand_2_1.mol2 | 4q4i | 1 | -6.52 | [NH3+]CCC(C)C | 6 |
Structure and binding mode of 4q4i_ligand_2_1.mol2(FDBF00030)
Important binding residues for 4q4i_ligand_2_1.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4q4i | GLU121 | 0.74 | -54.08 | -53.34 | 44.18 | -9.17 |
| 4q4i | MET260 | -0.96 | 1.40 | 0.44 | -1.17 | -0.73 |
| 4q4i | MET263 | -0.76 | -0.03 | -0.79 | -0.27 | -1.06 |
| 4q4i | GLU264 | 2.19 | -56.51 | -54.32 | 44.06 | -10.26 |
| 4q4i | GLU298 | -0.34 | -33.17 | -33.51 | 31.99 | -1.52 |
| 4q4i | HIS301 | -0.28 | -17.92 | -18.2 | 17.35 | -0.85 |
| 4q4i | LEU316 | -0.11 | -17.92 | -18.03 | 17.65 | -0.38 |
| 4q4i | GLU320 | 0.12 | -65.21 | -65.09 | 51.49 | -13.60 |
| 4q4i | TYR376 | -1.29 | -0.29 | -1.58 | 0.69 | -0.89 |
| 4q4i | TYR381 | -0.50 | 14.51 | 14.01 | -14.38 | -0.37 |
