Binding information for 3bgz_ligand_frag_0.mol2(FDBF00390)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bgz_ligand_frag_0.mol2 | 3bgz | 0.773585 | -7.22 | C1C[NH2+][C@H]2[C@H](CCC[C@H]12)C(=O)O | 12 |
Structure and binding mode of 3bgz_ligand_frag_0.mol2(FDBF00390)
Important binding residues for 3bgz_ligand_frag_0.mol2(FDBF00390)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bgz | VAL52 | -1.06 | -1.20 | -2.26 | 0.78 | -1.48 |
| 3bgz | ALA65 | -0.70 | -0.58 | -1.28 | 0.35 | -0.93 |
| 3bgz | LYS67 | -0.06 | -50.27 | -50.33 | 42.12 | -8.21 |
| 3bgz | ILE104 | -0.56 | -20.72 | -21.28 | 20.70 | -0.58 |
| 3bgz | LEU120 | -0.77 | -1.44 | -2.21 | 1.06 | -1.14 |
| 3bgz | ARG122 | -0.30 | -14.53 | -14.83 | 14.40 | -0.43 |
| 3bgz | LEU174 | -0.81 | -0.52 | -1.33 | 0.37 | -0.96 |
| 3bgz | ILE185 | -2.60 | -4.94 | -7.54 | 3.12 | -4.43 |
| 3bgz | ASP186 | -1.11 | 22.62 | 21.51 | -24.16 | -2.65 |
