Binding information for 4l23_ligand_frag_1.mol2(FDBF00484)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4l23_ligand_frag_1.mol2 | 4l23 | 1 | -5.78 | [NH2+]1CCOCC1 | 6 |
Structure and binding mode of 4l23_ligand_frag_1.mol2(FDBF00484)
Important binding residues for 4l23_ligand_frag_1.mol2(FDBF00484)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4l23 | TRP780 | -0.35 | -15.11 | -15.46 | 15.03 | -0.43 |
| 4l23 | ILE800 | -0.45 | -17.61 | -18.06 | 17.50 | -0.56 |
| 4l23 | TYR836 | -1.08 | 17.15 | 16.07 | -17.29 | -1.22 |
| 4l23 | ILE848 | -0.52 | 0.59 | 0.07 | -0.51 | -0.44 |
| 4l23 | VAL850 | -1.41 | 1.88 | 0.47 | -2.00 | -1.53 |
| 4l23 | MET922 | -0.76 | -19.76 | -20.52 | 19.13 | -1.40 |
| 4l23 | ILE932 | -0.85 | 2.18 | 1.33 | -1.92 | -0.59 |
