Binding information for 4en4_ligand_2_1.mol2(FDBF00132)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4en4_ligand_2_1.mol2 | 4en4 | 0.890909 | -6.37 | O(C)Cc1c(c(ncc1)C)O | 11 |
Structure and binding mode of 4en4_ligand_2_1.mol2(FDBF00132)
Important binding residues for 4en4_ligand_2_1.mol2(FDBF00132)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4en4 | VAL19 | -1.21 | 0.16 | -1.05 | -0.14 | -1.18 |
| 4en4 | HIS46 | -1.26 | -0.57 | -1.83 | 0.19 | -1.63 |
| 4en4 | THR47 | 1.56 | -4.74 | -3.18 | 2.55 | -0.63 |
| 4en4 | TYR84 | -1.66 | -0.04 | -1.7 | 0.58 | -1.12 |
| 4en4 | VAL231 | -0.57 | 0.00 | -0.57 | 0.02 | -0.54 |
