Binding information for 1ekb_ligand_1_13.mol2(FDBF00040)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ekb_ligand_1_13.mol2 | 1ekb | 1 | -5.76 | C([NH3+])C | 3 |
Structure and binding mode of 1ekb_ligand_1_13.mol2(FDBF00040)
Important binding residues for 1ekb_ligand_1_13.mol2(FDBF00040)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ekb | ASP102 | -0.01 | -28.09 | -28.1 | 27.77 | -0.32 |
| 1ekb | VAL186C | -0.01 | -20.90 | -20.91 | 20.52 | -0.39 |
| 1ekb | ASP189 | -0.56 | -19.38 | -19.94 | 17.90 | -2.03 |
| 1ekb | SER190 | 0.37 | -13.41 | -13.04 | 7.01 | -6.02 |
| 1ekb | CYS191 | -0.62 | -1.17 | -1.79 | 1.32 | -0.48 |
| 1ekb | ASP194 | -0.10 | -19.48 | -19.58 | 19.26 | -0.32 |
| 1ekb | PHE215 | -0.94 | -1.70 | -2.64 | 2.21 | -0.43 |
| 1ekb | GLY216 | -0.52 | -1.10 | -1.62 | 0.71 | -0.92 |
| 1ekb | TYR217 | -0.08 | -24.05 | -24.13 | 23.45 | -0.68 |
| 1ekb | CYS220 | -0.33 | 1.18 | 0.85 | -1.19 | -0.34 |
| 1ekb | VAL227 | -0.22 | -2.28 | -2.5 | 2.18 | -0.32 |
| 1ekb | TYR228 | -0.16 | -18.45 | -18.61 | 17.88 | -0.72 |
