sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.490 Å
X-ray
2008-10-31
| Name: | Enoyl-acyl carrier protein reductase |
|---|---|
| ID: | Q6TEI5_PLABE |
| AC: | Q6TEI5 |
| Organism: | Plasmodium berghei |
| Reign: | Eukaryota |
| TaxID: | 5821 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 65.126 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.050 | 567.000 |
| % Hydrophobic | % Polar |
|---|---|
| 54.17 | 45.83 |
| According to VolSite | |
| HET Code: | TCL |
|---|---|
| Formula: | C12H7Cl3O2 |
| Molecular weight: | 289.542 g/mol |
| DrugBank ID: | DB08604 |
| Buried Surface Area: | 73.08 % |
| 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 |
|---|---|---|
| -5.13218 | -0.498294 | 31.3608 |
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- 202 | 3.31 | 0 | Hydrophobic |
| C9 | CB | ALA- 202 | 3.82 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 207 | 4.24 | 0 | Hydrophobic |
| CL15 | CG1 | VAL- 207 | 3.76 | 0 | Hydrophobic |
| C1 | CB | TYR- 252 | 4.03 | 0 | Hydrophobic |
| CL14 | CZ | TYR- 252 | 3.58 | 0 | Hydrophobic |
| O17 | OH | TYR- 262 | 2.63 | 170.12 | H-Bond (Protein Donor) |
| C12 | CG | MET- 266 | 4.31 | 0 | Hydrophobic |
| CL15 | SD | MET- 266 | 4.31 | 0 | Hydrophobic |
| C11 | CE | MET- 266 | 4.27 | 0 | Hydrophobic |
| CL14 | CB | PRO- 299 | 4.39 | 0 | Hydrophobic |
| CL16 | CB | ALA- 304 | 3.58 | 0 | Hydrophobic |
| C9 | CB | ALA- 304 | 3.75 | 0 | Hydrophobic |
| C3 | CB | ALA- 305 | 3.41 | 0 | Hydrophobic |
| C12 | CD1 | ILE- 308 | 4.45 | 0 | Hydrophobic |
| CL14 | CE1 | PHE- 332 | 3.92 | 0 | Hydrophobic |
| CL14 | C4N | NAD- 550 | 4.2 | 0 | Hydrophobic |
| CL16 | C3D | NAD- 550 | 3.54 | 0 | Hydrophobic |
| C5 | C2D | NAD- 550 | 3.91 | 0 | Hydrophobic |
| C8 | C2D | NAD- 550 | 4.18 | 0 | Hydrophobic |
| O17 | O2D | NAD- 550 | 2.62 | 125.78 | H-Bond (Ligand Donor) |
