Binding information for 1lhg_ligand_4_95.mol2(FDBF00035)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1lhg_ligand_4_95.mol2 | 1lhg | 1 | -6.78 | CC(=O)N1[C@H](C(=O)NCC)CCC1 | 13 |
Structure and binding mode of 1lhg_ligand_4_95.mol2(FDBF00035)
Important binding residues for 1lhg_ligand_4_95.mol2(FDBF00035)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1lhg | HIS57 | -1.76 | 1.62 | -0.14 | -1.18 | -1.32 |
| 1lhg | TYR60A | -0.97 | -0.28 | -1.25 | 0.66 | -0.59 |
| 1lhg | LEU99 | -0.56 | 0.07 | -0.49 | -0.10 | -0.60 |
| 1lhg | CYS191 | -0.48 | -0.46 | -0.94 | 0.61 | -0.32 |
| 1lhg | SER214 | -0.96 | -2.98 | -3.94 | 2.35 | -1.59 |
| 1lhg | TRP215 | -1.65 | -2.46 | -4.11 | 1.50 | -2.61 |
| 1lhg | GLY216 | -0.64 | -0.12 | -0.76 | -0.19 | -0.95 |
