Binding information for 4mds_ligand_1_4.mol2(FDBF00380)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mds_ligand_1_4.mol2 | 4mds | 1 | -5.78 | C[C@H]1CCC[N@@H+]1C | 7 |
Structure and binding mode of 4mds_ligand_1_4.mol2(FDBF00380)
Important binding residues for 4mds_ligand_1_4.mol2(FDBF00380)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mds | MET49 | -1.21 | -0.33 | -1.54 | 0.15 | -1.39 |
| 4mds | MET165 | -0.89 | -0.17 | -1.06 | 0.17 | -0.88 |
| 4mds | GLN189 | -0.98 | -0.73 | -1.71 | 0.57 | -1.13 |
