sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2012-12-17
| Name: | Enoyl-acyl carrier reductase |
|---|---|
| ID: | C6KSZ2_PLAF7 |
| AC: | C6KSZ2 |
| Organism: | Plasmodium falciparum |
| Reign: | Eukaryota |
| TaxID: | 36329 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 33.332 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.670 | 374.625 |
| % Hydrophobic | % Polar |
|---|---|
| 46.85 | 53.15 |
| According to VolSite | |
| HET Code: | CHV |
|---|---|
| Formula: | C15H9ClO5 |
| Molecular weight: | 304.682 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 64.32 % |
| Polar Surface area: | 75.99 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 51.8731 | 91.6509 | 34.2389 |
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 |
| O12 | N | ALA- 219 | 3.38 | 167.1 | H-Bond (Protein Donor) |
| O12 | O | ALA- 219 | 3.05 | 141.55 | H-Bond (Ligand Donor) |
| C9 | CB | ALA- 219 | 4.38 | 0 | Hydrophobic |
| C8 | CG1 | VAL- 222 | 4.46 | 0 | Hydrophobic |
| C9 | CB | VAL- 222 | 3.59 | 0 | Hydrophobic |
| C10 | CG2 | VAL- 222 | 3.81 | 0 | Hydrophobic |
| C16 | CB | TYR- 267 | 4.35 | 0 | Hydrophobic |
| CL1 | CZ | TYR- 267 | 3.63 | 0 | Hydrophobic |
| O20 | OH | TYR- 277 | 2.55 | 126.6 | H-Bond (Ligand Donor) |
| C16 | CE1 | TYR- 277 | 3.2 | 0 | Hydrophobic |
| C10 | CG | MET- 281 | 4.17 | 0 | Hydrophobic |
| CL1 | CB | PRO- 314 | 4.28 | 0 | Hydrophobic |
| CL1 | CE2 | PHE- 368 | 3.61 | 0 | Hydrophobic |
| CL1 | CD1 | ILE- 369 | 3.79 | 0 | Hydrophobic |
| C18 | CD1 | ILE- 369 | 3.41 | 0 | Hydrophobic |
| O20 | O2D | NAD- 502 | 2.67 | 163.91 | H-Bond (Protein Donor) |
| CL1 | C4N | NAD- 502 | 4.04 | 0 | Hydrophobic |
| C15 | C2D | NAD- 502 | 3.91 | 0 | Hydrophobic |
