sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2010-02-14
| 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: | 30.272 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.949 | 499.500 |
| % Hydrophobic | % Polar |
|---|---|
| 52.03 | 47.97 |
| According to VolSite | |
| HET Code: | FT3 |
|---|---|
| Formula: | C13H10Cl2O3 |
| Molecular weight: | 285.123 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 81.13 % |
| Polar Surface area: | 49.69 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 11.5608 | 98.2818 | 25.31 |
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 |
| C9 | CB | ALA- 217 | 3.55 | 0 | Hydrophobic |
| CL16 | CB | ALA- 219 | 3.7 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 222 | 3.91 | 0 | Hydrophobic |
| CL16 | CB | VAL- 222 | 3.8 | 0 | Hydrophobic |
| C14 | CE1 | TYR- 267 | 3.5 | 0 | Hydrophobic |
| C3 | CB | TYR- 267 | 3.88 | 0 | Hydrophobic |
| O18 | OH | TYR- 277 | 2.53 | 163.24 | H-Bond (Protein Donor) |
| C12 | CG | MET- 281 | 3.98 | 0 | Hydrophobic |
| CL17 | CB | ALA- 319 | 3.52 | 0 | Hydrophobic |
| C9 | CB | ALA- 319 | 3.73 | 0 | Hydrophobic |
| C6 | CB | ALA- 320 | 3.89 | 0 | Hydrophobic |
| C6 | CD1 | ILE- 323 | 4.2 | 0 | Hydrophobic |
| C13 | CD1 | ILE- 323 | 3.67 | 0 | Hydrophobic |
| C14 | CE2 | PHE- 368 | 4.05 | 0 | Hydrophobic |
| C14 | C4N | NAD- 601 | 3.74 | 0 | Hydrophobic |
| CL17 | C3D | NAD- 601 | 3.48 | 0 | Hydrophobic |
| C2 | C2D | NAD- 601 | 3.86 | 0 | Hydrophobic |
| C8 | C2D | NAD- 601 | 4.15 | 0 | Hydrophobic |
| O15 | O7N | NAD- 601 | 2.86 | 157.33 | H-Bond (Ligand Donor) |
| O18 | O2D | NAD- 601 | 2.54 | 120.13 | H-Bond (Ligand Donor) |
