Binding information for 3g19_ligand_2_9.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3g19_ligand_2_9.mol2 | 3g19 | 1 | -6.50 | [NH3+]CCC(C)C | 6 |
Structure and binding mode of 3g19_ligand_2_9.mol2(FDBF00030)
Important binding residues for 3g19_ligand_2_9.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3g19 | ASN47 | 0.29 | -6.41 | -6.12 | 3.46 | -2.66 |
| 3g19 | ASP48 | -0.75 | -33.80 | -34.55 | 33.59 | -0.96 |
| 3g19 | ASP49 | -0.43 | -27.65 | -28.08 | 27.59 | -0.49 |
| 3g19 | THR51 | -1.08 | -3.06 | -4.14 | 3.68 | -0.46 |
| 3g19 | MET53 | -1.36 | 1.78 | 0.42 | -1.67 | -1.25 |
| 3g19 | VAL56 | -0.71 | 1.26 | 0.55 | -1.22 | -0.67 |
| 3g19 | MET75 | -0.84 | -2.85 | -3.69 | 3.04 | -0.65 |
| 3g19 | VAL78 | -0.78 | 0.06 | -0.72 | 0.12 | -0.60 |
| 3g19 | HIS79 | -0.33 | -10.49 | -10.82 | 7.31 | -3.51 |
