sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2003-06-24
| 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: | 30.876 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.161 | 479.250 |
| % Hydrophobic | % Polar |
|---|---|
| 56.34 | 43.66 |
| According to VolSite | |
| HET Code: | TCL |
|---|---|
| Formula: | C12H7Cl3O2 |
| Molecular weight: | 289.542 g/mol |
| DrugBank ID: | DB08604 |
| Buried Surface Area: | 75.73 % |
| Polar Surface area: | 29.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 11.6374 | 100.21 | 25.5916 |
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 |
| CL16 | CB | ALA- 217 | 3.69 | 0 | Hydrophobic |
| C9 | CB | ALA- 217 | 3.81 | 0 | Hydrophobic |
| CL15 | CB | ALA- 219 | 3.92 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 222 | 3.85 | 0 | Hydrophobic |
| CL15 | CB | VAL- 222 | 3.99 | 0 | Hydrophobic |
| C1 | CB | TYR- 267 | 4.16 | 0 | Hydrophobic |
| CL14 | CZ | TYR- 267 | 3.55 | 0 | Hydrophobic |
| C11 | SD | MET- 281 | 4.36 | 0 | Hydrophobic |
| C12 | CG | MET- 281 | 3.94 | 0 | Hydrophobic |
| CL16 | CB | ALA- 319 | 3.47 | 0 | Hydrophobic |
| C9 | CB | ALA- 319 | 3.67 | 0 | Hydrophobic |
| C4 | CB | ALA- 320 | 3.83 | 0 | Hydrophobic |
| C12 | CG1 | ILE- 323 | 4.48 | 0 | Hydrophobic |
| C13 | CD1 | ILE- 323 | 4.08 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 323 | 4.15 | 0 | Hydrophobic |
| CL14 | CE2 | PHE- 368 | 3.76 | 0 | Hydrophobic |
| C5 | C2D | NAD- 601 | 3.98 | 0 | Hydrophobic |
| CL14 | C4N | NAD- 601 | 4.03 | 0 | Hydrophobic |
| CL16 | C3D | NAD- 601 | 3.69 | 0 | Hydrophobic |
| C8 | C2D | NAD- 601 | 4.28 | 0 | Hydrophobic |
| C1 | C4N | NAD- 601 | 3.34 | 0 | Hydrophobic |
| O17 | O2D | NAD- 601 | 2.54 | 155.37 | H-Bond (Protein Donor) |
