sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2006-11-30
| Name: | Enoyl-acyl carrier reductase |
|---|---|
| ID: | Q6UCJ9_TOXGO |
| AC: | Q6UCJ9 |
| Organism: | Toxoplasma gondii |
| Reign: | Eukaryota |
| TaxID: | 5811 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 51.625 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.917 | 762.750 |
| % Hydrophobic | % Polar |
|---|---|
| 48.67 | 51.33 |
| According to VolSite | |
| HET Code: | TCL |
|---|---|
| Formula: | C12H7Cl3O2 |
| Molecular weight: | 289.542 g/mol |
| DrugBank ID: | DB08604 |
| Buried Surface Area: | 76.22 % |
| 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 |
|---|---|---|
| -7.34129 | 70.4745 | 12.0717 |
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- 129 | 3.97 | 0 | Hydrophobic |
| C9 | CB | ALA- 129 | 4.1 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 134 | 4.23 | 0 | Hydrophobic |
| CL15 | CG1 | VAL- 134 | 4.29 | 0 | Hydrophobic |
| C1 | CB | TYR- 179 | 4 | 0 | Hydrophobic |
| CL14 | CZ | TYR- 179 | 3.73 | 0 | Hydrophobic |
| C1 | CE1 | TYR- 189 | 3.23 | 0 | Hydrophobic |
| C13 | CE | MET- 193 | 3.33 | 0 | Hydrophobic |
| CL14 | CB | PRO- 226 | 4.27 | 0 | Hydrophobic |
| CL16 | CB | ALA- 231 | 3.47 | 0 | Hydrophobic |
| C9 | CB | ALA- 231 | 3.75 | 0 | Hydrophobic |
| C4 | CB | ALA- 232 | 3.74 | 0 | Hydrophobic |
| C13 | CD1 | ILE- 235 | 3.89 | 0 | Hydrophobic |
| CL14 | CE2 | PHE- 243 | 4.01 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 244 | 4.19 | 0 | Hydrophobic |
| CL14 | CD1 | ILE- 244 | 4.23 | 0 | Hydrophobic |
| C8 | C2D | NAD- 501 | 4.24 | 0 | Hydrophobic |
| CL14 | C4N | NAD- 501 | 3.91 | 0 | Hydrophobic |
| CL16 | C5B | NAD- 501 | 3.35 | 0 | Hydrophobic |
| C5 | C2D | NAD- 501 | 3.81 | 0 | Hydrophobic |
| O17 | O2D | NAD- 501 | 2.88 | 168.72 | H-Bond (Protein Donor) |
