Binding information for 5am3_ligand_frag_3.mol2(FDBF00324)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5am3_ligand_frag_3.mol2 | 5am3 | 1 | -7.48 | C1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 | 10 |
Structure and binding mode of 5am3_ligand_frag_3.mol2(FDBF00324)
Important binding residues for 5am3_ligand_frag_3.mol2(FDBF00324)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5am3 | TRP336 | -2.40 | -0.02 | -2.42 | 1.26 | -1.17 |
| 5am3 | MET339 | -1.06 | 0.01 | -1.05 | 0.15 | -0.90 |
| 5am3 | THR360 | -0.84 | 0.01 | -0.83 | -0.09 | -0.92 |
| 5am3 | VAL498 | -0.21 | 0.00 | -0.21 | -0.13 | -0.34 |
| 5am3 | LEU499 | -0.61 | -0.10 | -0.71 | 0.28 | -0.44 |
