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
2011-09-09
| Name: | 2-amino-3-ketobutyrate coenzyme A ligase |
|---|---|
| ID: | Q83F40_COXBU |
| AC: | Q83F40 |
| Organism: | Coxiella burnetii |
| Reign: | Bacteria |
| TaxID: | 227377 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 78 % |
| B | 22 % |
| B-Factor: | 28.743 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 37 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.594 | 1876.500 |
| % Hydrophobic | % Polar |
|---|---|
| 48.38 | 51.62 |
| According to VolSite | |
| HET Code: | PLP |
|---|---|
| Formula: | C8H8NO6P |
| Molecular weight: | 245.126 g/mol |
| DrugBank ID: | DB00114 |
| Buried Surface Area: | 72.62 % |
| Polar Surface area: | 132.42 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 1 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 29.9764 | 17.5465 | 25.1309 |
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 |
| O3P | N | CYS- 109 | 3.19 | 175.55 | H-Bond (Protein Donor) |
| C5A | CB | CYS- 109 | 3.82 | 0 | Hydrophobic |
| C5A | CB | PHE- 110 | 4.2 | 0 | Hydrophobic |
| O2P | N | PHE- 110 | 3.49 | 147.93 | H-Bond (Protein Donor) |
| C2A | CB | HIS- 134 | 3.62 | 0 | Hydrophobic |
| DuAr | DuAr | HIS- 134 | 3.47 | 0 | Aromatic Face/Face |
| N1 | OD2 | ASP- 208 | 2.85 | 140.24 | H-Bond (Ligand Donor) |
| C2A | CB | ASP- 208 | 4.25 | 0 | Hydrophobic |
| C2A | CB | SER- 210 | 3.86 | 0 | Hydrophobic |
| C3 | CB | SER- 210 | 3.39 | 0 | Hydrophobic |
| O3P | OG1 | THR- 239 | 2.55 | 149.59 | H-Bond (Protein Donor) |
| O2P | OG | SER- 272 | 2.58 | 166.5 | H-Bond (Protein Donor) |
| O1P | N | ASN- 273 | 2.76 | 149.16 | H-Bond (Protein Donor) |
