sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.430 Å
X-ray
2002-12-19
| Name: | Enoyl-ACP reductase |
|---|---|
| ID: | Q9BH77_PLAFA |
| AC: | Q9BH77 |
| Organism: | Plasmodium falciparum |
| Reign: | Eukaryota |
| TaxID: | 5833 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 89 % |
| C | 11 % |
| B-Factor: | 30.619 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.293 | 502.875 |
| % Hydrophobic | % Polar |
|---|---|
| 61.74 | 38.26 |
| According to VolSite | |
| HET Code: | TCL |
|---|---|
| Formula: | C12H7Cl3O2 |
| Molecular weight: | 289.542 g/mol |
| DrugBank ID: | DB08604 |
| Buried Surface Area: | 76.45 % |
| 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 |
|---|---|---|
| 51.5682 | 93.1004 | 34.4025 |
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 | 3.65 | 0 | Hydrophobic |
| C9 | CB | ALA- 217 | 3.79 | 0 | Hydrophobic |
| CL15 | CB | ALA- 219 | 3.83 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 222 | 4 | 0 | Hydrophobic |
| CL15 | CB | VAL- 222 | 4.08 | 0 | Hydrophobic |
| C1 | CB | TYR- 267 | 4 | 0 | Hydrophobic |
| CL14 | CZ | TYR- 267 | 3.46 | 0 | Hydrophobic |
| O17 | OH | TYR- 277 | 2.52 | 160.2 | H-Bond (Protein Donor) |
| C1 | CE1 | TYR- 277 | 3.45 | 0 | Hydrophobic |
| C12 | CG | MET- 281 | 4.11 | 0 | Hydrophobic |
| C8 | CB | ALA- 319 | 4.06 | 0 | Hydrophobic |
| CL16 | CB | ALA- 319 | 3.39 | 0 | Hydrophobic |
| C9 | CB | ALA- 319 | 3.5 | 0 | Hydrophobic |
| C4 | CB | ALA- 320 | 3.73 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 323 | 3.88 | 0 | Hydrophobic |
| C13 | CD1 | ILE- 323 | 3.62 | 0 | Hydrophobic |
| CL14 | CE2 | PHE- 368 | 3.68 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 369 | 4.13 | 0 | Hydrophobic |
| CL14 | CD1 | ILE- 369 | 4.26 | 0 | Hydrophobic |
| CL14 | C4N | NAD- 450 | 4.28 | 0 | Hydrophobic |
| CL16 | C3D | NAD- 450 | 3.72 | 0 | Hydrophobic |
| C5 | C2D | NAD- 450 | 4.03 | 0 | Hydrophobic |
| C8 | C2D | NAD- 450 | 4.36 | 0 | Hydrophobic |
| O17 | O2D | NAD- 450 | 2.68 | 128.85 | H-Bond (Ligand Donor) |
