sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2010-08-14
| Name: | Enoyl-ACP reductase |
|---|---|
| ID: | Q9BJJ9_PLAFA |
| AC: | Q9BJJ9 |
| Organism: | Plasmodium falciparum |
| Reign: | Eukaryota |
| TaxID: | 5833 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 42.494 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.339 | 442.125 |
| % Hydrophobic | % Polar |
|---|---|
| 60.31 | 39.69 |
| According to VolSite | |
| HET Code: | FT1 |
|---|---|
| Formula: | C13H8Cl2O3 |
| Molecular weight: | 283.107 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 83.2 % |
| Polar Surface area: | 46.53 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 11.751 | 97.8719 | 25.3614 |
Image generated by PoseView
Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand
| Ligand | Protein | Interaction | |||
|---|---|---|---|---|---|
| Atom | Atom | Residue | Distance (Å) | Angle (°) | Type |
| CL9 | CB | ALA- 217 | 3.61 | 0 | Hydrophobic |
| C10 | CB | ALA- 217 | 3.68 | 0 | Hydrophobic |
| CL1 | CB | ALA- 219 | 3.9 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 222 | 4.03 | 0 | Hydrophobic |
| CL1 | CB | VAL- 222 | 3.94 | 0 | Hydrophobic |
| C3 | CB | TYR- 267 | 3.83 | 0 | Hydrophobic |
| O18 | OH | TYR- 277 | 2.55 | 159.84 | H-Bond (Protein Donor) |
| C3 | CE1 | TYR- 277 | 3.4 | 0 | Hydrophobic |
| C12 | CG | MET- 281 | 3.83 | 0 | Hydrophobic |
| CL9 | CB | ALA- 319 | 3.53 | 0 | Hydrophobic |
| C9 | CB | ALA- 319 | 3.76 | 0 | Hydrophobic |
| C6 | CB | ALA- 320 | 3.75 | 0 | Hydrophobic |
| C6 | CD1 | ILE- 323 | 4 | 0 | Hydrophobic |
| C13 | CD1 | ILE- 323 | 3.64 | 0 | Hydrophobic |
| CL9 | C3D | NAD- 901 | 3.38 | 0 | Hydrophobic |
| C2 | C2D | NAD- 901 | 3.71 | 0 | Hydrophobic |
| C8 | C2D | NAD- 901 | 3.89 | 0 | Hydrophobic |
