Binding information for 4mds_ligand_3_2.mol2(FDBF00861)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mds_ligand_3_2.mol2 | 4mds | 0.970588 | -6.03 | O=C(NC[C@H]1CCC[N@@H+]1C)C | 11 |
Structure and binding mode of 4mds_ligand_3_2.mol2(FDBF00861)
Important binding residues for 4mds_ligand_3_2.mol2(FDBF00861)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mds | MET49 | -1.26 | -0.24 | -1.5 | 0.06 | -1.44 |
| 4mds | CYS145 | -0.30 | -0.17 | -0.47 | 0.11 | -0.36 |
| 4mds | MET165 | -1.83 | -2.46 | -4.29 | 1.49 | -2.80 |
| 4mds | GLU166 | -0.37 | 0.70 | 0.33 | -1.76 | -1.44 |
| 4mds | GLN189 | -0.99 | -0.73 | -1.72 | 0.56 | -1.16 |
