sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.700 Å
X-ray
2012-07-01
| Name: | 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase |
|---|---|
| ID: | FABA_PSEAE |
| AC: | O33877 |
| Organism: | Pseudomonas aeruginosa |
| Reign: | Bacteria |
| TaxID: | 208964 |
| EC Number: | 4.2.1.59 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 55 % |
| D | 45 % |
| B-Factor: | 78.588 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.987 | 401.625 |
| % Hydrophobic | % Polar |
|---|---|
| 57.14 | 42.86 |
| According to VolSite | |
| HET Code: | C9H |
|---|---|
| Formula: | C7H13N3S |
| Molecular weight: | 171.263 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 69.02 % |
| Polar Surface area: | 66.87 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 17.4087 | 26.1493 | 11.9549 |
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 |
| CAD | CZ | PHE- 71 | 4.05 | 0 | Hydrophobic |
| NAI | N | GLY- 79 | 3.31 | 128.61 | H-Bond (Protein Donor) |
| CAC | CB | TRP- 87 | 3.89 | 0 | Hydrophobic |
| CAE | CB | TRP- 87 | 4.48 | 0 | Hydrophobic |
| SAJ | CD | ARG- 104 | 4.46 | 0 | Hydrophobic |
| NAH | O | ALA- 105 | 3.24 | 151.95 | H-Bond (Ligand Donor) |
| SAJ | CB | ALA- 105 | 3.93 | 0 | Hydrophobic |
| CAE | CB | ALA- 105 | 4.44 | 0 | Hydrophobic |
| CAA | CG1 | VAL- 162 | 4.05 | 0 | Hydrophobic |
