sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
1999-07-28
| Name: | Acetoin utilization protein |
|---|---|
| ID: | O67135_AQUAE |
| AC: | O67135 |
| Organism: | Aquifex aeolicus |
| Reign: | Bacteria |
| TaxID: | 224324 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 82 % |
| B | 18 % |
| B-Factor: | 28.262 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 1.066 | 718.875 |
| % Hydrophobic | % Polar |
|---|---|
| 48.36 | 51.64 |
| According to VolSite | |
| HET Code: | TSN |
|---|---|
| Formula: | C17H22N2O3 |
| Molecular weight: | 302.368 g/mol |
| DrugBank ID: | DB04297 |
| Buried Surface Area: | 60.67 % |
| Polar Surface area: | 69.64 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 50.7158 | 3.65677 | 103.474 |
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 |
| C17 | CG | PRO- 22 | 4.37 | 0 | Hydrophobic |
| C5 | CG | PRO- 22 | 3.63 | 0 | Hydrophobic |
| C16 | CD1 | TYR- 91 | 4.01 | 0 | Hydrophobic |
| O1 | NE2 | HIS- 131 | 2.79 | 170.97 | H-Bond (Protein Donor) |
| N1 | NE2 | HIS- 132 | 2.81 | 123.18 | H-Bond (Ligand Donor) |
| C8 | CZ | PHE- 141 | 4.22 | 0 | Hydrophobic |
| C15 | CZ | PHE- 141 | 3.56 | 0 | Hydrophobic |
| C2 | CZ | PHE- 141 | 3.49 | 0 | Hydrophobic |
| C14 | CB | PHE- 198 | 4.11 | 0 | Hydrophobic |
| C15 | CD2 | PHE- 198 | 4.06 | 0 | Hydrophobic |
| C17 | CD2 | PHE- 200 | 3.69 | 0 | Hydrophobic |
| C16 | CD2 | PHE- 200 | 3.73 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 265 | 4.29 | 0 | Hydrophobic |
| O1 | ZN | ZN- 501 | 2.24 | 0 | Metal Acceptor |
| O2 | ZN | ZN- 501 | 2.45 | 0 | Metal Acceptor |
