Binding information for 4mds_ligand_2_10.mol2(FDBF00857)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mds_ligand_2_10.mol2 | 4mds | 1 | -5.72 | O=CNC[C@H]1CCC[N@@H+]1C | 10 |
Structure and binding mode of 4mds_ligand_2_10.mol2(FDBF00857)
Important binding residues for 4mds_ligand_2_10.mol2(FDBF00857)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mds | MET49 | -1.25 | -0.22 | -1.47 | 0.05 | -1.43 |
| 4mds | MET165 | -1.60 | -2.36 | -3.96 | 1.34 | -2.61 |
| 4mds | GLU166 | -0.30 | 0.66 | 0.36 | -1.70 | -1.35 |
| 4mds | GLN189 | -0.99 | -0.71 | -1.7 | 0.54 | -1.16 |
