Binding information for 4dmy_ligand_2_0.mol2(FDBF03174)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4dmy_ligand_2_0.mol2 | 4dmy | 0.842105 | -7.03 | C1(CCCCC1)C(=O)NC1CC1 | 12 |
Structure and binding mode of 4dmy_ligand_2_0.mol2(FDBF03174)
Important binding residues for 4dmy_ligand_2_0.mol2(FDBF03174)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4dmy | TRP26 | -1.18 | -1.60 | -2.78 | 1.39 | -1.40 |
| 4dmy | GLY65 | -0.71 | -2.42 | -3.13 | 1.29 | -1.85 |
| 4dmy | GLY66 | -1.24 | -0.46 | -1.7 | 1.16 | -0.55 |
| 4dmy | TYR67 | -1.04 | 0.41 | -0.63 | 0.08 | -0.56 |
| 4dmy | MET68 | -0.55 | 0.16 | -0.39 | 0.04 | -0.35 |
| 4dmy | ALA134 | -0.35 | 0.19 | -0.16 | -0.16 | -0.32 |
| 4dmy | ASN161 | -0.63 | -2.19 | -2.82 | 2.24 | -0.57 |
| 4dmy | HIS162 | -1.82 | -0.55 | -2.37 | 0.76 | -1.62 |
| 4dmy | ALA163 | -0.64 | -0.18 | -0.82 | 0.15 | -0.67 |
