Binding information for 2zmj_ligand_3_17.mol2(FDBF07196)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2zmj_ligand_3_17.mol2 | 2zmj | 0.857143 | -8.31 | C1[C@H]2C[C@H]3C[C@@]1(C[C@H](C3)C2)C[C@@H](C)O | 14 |
Structure and binding mode of 2zmj_ligand_3_17.mol2(FDBF07196)
Important binding residues for 2zmj_ligand_3_17.mol2(FDBF07196)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2zmj | LEU223 | -0.90 | -0.02 | -0.92 | 0.16 | -0.77 |
| 2zmj | LEU226 | -1.19 | -0.06 | -1.25 | 0.10 | -1.15 |
| 2zmj | ALA227 | -1.03 | -0.01 | -1.04 | -0.08 | -1.12 |
| 2zmj | VAL230 | -0.92 | 0.08 | -0.84 | -0.18 | -1.02 |
| 2zmj | ALA299 | -0.90 | -2.17 | -3.07 | 1.51 | -1.56 |
| 2zmj | GLY300 | -0.55 | -0.45 | -1 | 0.41 | -0.59 |
| 2zmj | HIS301 | -2.50 | 0.27 | -2.23 | 1.50 | -0.73 |
| 2zmj | LEU400 | -1.07 | 0.08 | -0.99 | -0.18 | -1.17 |
| 2zmj | LEU410 | -0.38 | 0.06 | -0.32 | -0.05 | -0.36 |
| 2zmj | VAL414 | -0.63 | 0.43 | -0.2 | -0.21 | -0.41 |
