Binding information for 4lpb_ligand_1_0.mol2(FDBF00120)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4lpb_ligand_1_0.mol2 | 4lpb | 1 | -6.07 | C(C)NC(=O)N | 6 |
Structure and binding mode of 4lpb_ligand_1_0.mol2(FDBF00120)
Important binding residues for 4lpb_ligand_1_0.mol2(FDBF00120)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4lpb | ILE48 | -0.87 | -0.23 | -1.1 | 0.45 | -0.65 |
| 4lpb | ASN51 | -1.24 | -1.79 | -3.03 | 1.43 | -1.59 |
| 4lpb | ALA52 | -1.00 | 0.23 | -0.77 | -0.13 | -0.89 |
| 4lpb | VAL76 | -0.75 | 0.04 | -0.71 | 0.01 | -0.69 |
| 4lpb | GLN77 | -0.30 | 0.26 | -0.04 | -0.28 | -0.32 |
| 4lpb | MET83 | -0.39 | -1.11 | -1.5 | 0.73 | -0.77 |
| 4lpb | THR172 | -1.76 | 0.23 | -1.53 | 0.28 | -1.26 |
| 4lpb | VAL174 | -0.88 | -0.14 | -1.02 | 0.17 | -0.85 |
