sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 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 |
|---|---|
| A | 100 % |
| B-Factor: | 35.156 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.177 | 418.500 |
| % Hydrophobic | % Polar |
|---|---|
| 60.48 | 39.52 |
| According to VolSite | |
| HET Code: | B83 |
|---|---|
| Formula: | C27H27N2O4 |
| Molecular weight: | 443.514 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 65.9 % |
| Polar Surface area: | 81.7 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -138.246 | 133.999 | 91.0827 |
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 |
| C29 | CB | ARG- 42 | 3.61 | 0 | Hydrophobic |
| C32 | CG2 | THR- 43 | 4.16 | 0 | Hydrophobic |
| C32 | CG2 | VAL- 160 | 3.91 | 0 | Hydrophobic |
| C31 | CD1 | LEU- 161 | 3.67 | 0 | Hydrophobic |
| C32 | CG | LEU- 161 | 4.4 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 161 | 3.59 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 194 | 4.16 | 0 | Hydrophobic |
| C13 | CE | MET- 218 | 3.8 | 0 | Hydrophobic |
| C25 | CB | ARG- 221 | 4.25 | 0 | Hydrophobic |
| C24 | CD | ARG- 221 | 3.68 | 0 | Hydrophobic |
| C1 | CD1 | ILE- 223 | 4.07 | 0 | Hydrophobic |
| C3 | CG1 | ILE- 223 | 3.63 | 0 | Hydrophobic |
| C4 | CB | ILE- 223 | 4.02 | 0 | Hydrophobic |
| C13 | CD1 | ILE- 223 | 4.44 | 0 | Hydrophobic |
| C18 | CG1 | ILE- 223 | 4.49 | 0 | Hydrophobic |
| C18 | CB | PHE- 224 | 4.14 | 0 | Hydrophobic |
| C21 | CB | PHE- 224 | 3.94 | 0 | Hydrophobic |
| C4 | CB | ALA- 227 | 4.27 | 0 | Hydrophobic |
| C1 | CB | ALA- 252 | 3.47 | 0 | Hydrophobic |
| C14 | CB | ASN- 253 | 3.94 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 256 | 4.03 | 0 | Hydrophobic |
| O9 | ND2 | ASN- 280 | 2.95 | 146.85 | H-Bond (Protein Donor) |
| C5 | CB | PHE- 312 | 4.41 | 0 | Hydrophobic |
| C5 | CD1 | PHE- 312 | 3.32 | 0 | Hydrophobic |
