Binding information for 1lqd_ligand_1_0.mol2(FDBF01111)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1lqd_ligand_1_0.mol2 | 1lqd | 0.85 | -6.36 | C1C[C@@H]2[C@H]([C@@H](C1)C)C[C@H]([N@@H+]2C)C(=O)N | 14 |
Structure and binding mode of 1lqd_ligand_1_0.mol2(FDBF01111)
Important binding residues for 1lqd_ligand_1_0.mol2(FDBF01111)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1lqd | ARG143 | -1.17 | -0.10 | -1.27 | 0.83 | -0.43 |
| 1lqd | CYS191 | -0.72 | -0.04 | -0.76 | -0.08 | -0.84 |
| 1lqd | GLN192 | -1.02 | -1.15 | -2.17 | 1.34 | -0.83 |
| 1lqd | TRP215 | -0.94 | -1.24 | -2.18 | 0.85 | -1.34 |
| 1lqd | GLY216 | -0.75 | -0.20 | -0.95 | 0.56 | -0.40 |
| 1lqd | GLU217 | -0.28 | -1.12 | -1.4 | 0.26 | -1.14 |
