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
2009-08-06
| Name: | 3-oxoacyl-[acyl-carrier-protein] synthase 3 |
|---|---|
| ID: | FABH_ENTFA |
| AC: | Q820T1 |
| Organism: | Enterococcus faecalis |
| Reign: | Bacteria |
| TaxID: | 226185 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| D | 100 % |
| B-Factor: | 48.816 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.381 | 729.000 |
| % Hydrophobic | % Polar |
|---|---|
| 55.09 | 44.91 |
| According to VolSite | |
| HET Code: | B82 |
|---|---|
| Formula: | C18H18BrN2O5S |
| Molecular weight: | 454.315 g/mol |
| DrugBank ID: | DB07429 |
| Buried Surface Area: | 63.86 % |
| Polar Surface area: | 114.99 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -207.639 | 140.305 | -9.219 |
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 |
| C21 | CG | ARG- 42 | 4.37 | 0 | Hydrophobic |
| BR | CG | ARG- 42 | 3.78 | 0 | Hydrophobic |
| C11 | SG | CYS- 117 | 4.38 | 0 | Hydrophobic |
| BR | CD2 | LEU- 161 | 3.57 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 161 | 3.64 | 0 | Hydrophobic |
| C11 | CD2 | LEU- 194 | 4.2 | 0 | Hydrophobic |
| C8 | CD1 | ILE- 223 | 4.34 | 0 | Hydrophobic |
| C14 | CB | ILE- 223 | 3.68 | 0 | Hydrophobic |
| C23 | CD1 | PHE- 224 | 3.52 | 0 | Hydrophobic |
| C24 | CE1 | PHE- 224 | 3.63 | 0 | Hydrophobic |
| C13 | CB | ALA- 227 | 4.05 | 0 | Hydrophobic |
| C8 | CB | ALA- 252 | 3.64 | 0 | Hydrophobic |
| C16 | CB | ASN- 253 | 4.08 | 0 | Hydrophobic |
| C22 | CD | ARG- 255 | 4.4 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 256 | 4.36 | 0 | Hydrophobic |
| C14 | CD1 | ILE- 256 | 4.42 | 0 | Hydrophobic |
| O10 | ND2 | ASN- 280 | 2.79 | 142.82 | H-Bond (Protein Donor) |
| C12 | CB | PHE- 312 | 4.29 | 0 | Hydrophobic |
