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
1995-08-25
| Name: | 7-alpha-hydroxysteroid dehydrogenase |
|---|---|
| ID: | HDHA_ECOLI |
| AC: | P0AET8 |
| Organism: | Escherichia coli |
| Reign: | Bacteria |
| TaxID: | 83333 |
| EC Number: | 1.1.1.159 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 37.934 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAI |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.481 | 502.875 |
| % Hydrophobic | % Polar |
|---|---|
| 56.38 | 43.62 |
| According to VolSite | |
| HET Code: | CHO |
|---|---|
| Formula: | C26H42NO5 |
| Molecular weight: | 448.615 g/mol |
| DrugBank ID: | DB02123 |
| Buried Surface Area: | 64.25 % |
| Polar Surface area: | 109.69 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 23.0344 | 10.1958 | -12.8563 |
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 |
| O24 | N | GLY- 99 | 3.24 | 144.54 | H-Bond (Protein Donor) |
| O7 | OG | SER- 146 | 2.62 | 148.15 | H-Bond (Protein Donor) |
| C4 | CB | MET- 147 | 4.1 | 0 | Hydrophobic |
| C4 | CB | ALA- 148 | 4.27 | 0 | Hydrophobic |
| O3 | OD1 | ASN- 151 | 2.92 | 178.06 | H-Bond (Ligand Donor) |
| C2 | CE | MET- 156 | 3.94 | 0 | Hydrophobic |
| O7 | OH | TYR- 159 | 2.9 | 157.54 | H-Bond (Protein Donor) |
| C16 | CZ | TYR- 159 | 4.15 | 0 | Hydrophobic |
| C16 | CB | ALA- 196 | 4.42 | 0 | Hydrophobic |
| C18 | CB | ALA- 196 | 4.36 | 0 | Hydrophobic |
| C20 | CB | ALA- 196 | 4.24 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 197 | 4.22 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 197 | 3.59 | 0 | Hydrophobic |
| C21 | CG1 | VAL- 200 | 4.26 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 200 | 3.7 | 0 | Hydrophobic |
| C1 | CE | MET- 209 | 4.39 | 0 | Hydrophobic |
| C19 | CE | MET- 209 | 3.64 | 0 | Hydrophobic |
| C3 | CG | GLU- 253 | 4.11 | 0 | Hydrophobic |
| C1 | CG | LEU- 254 | 3.79 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 254 | 3.87 | 0 | Hydrophobic |
| C6 | C4N | NAI- 302 | 3.59 | 0 | Hydrophobic |
| C15 | C4N | NAI- 302 | 3.86 | 0 | Hydrophobic |
| C16 | C2D | NAI- 302 | 4.28 | 0 | Hydrophobic |
| C8 | C4N | NAI- 302 | 3.94 | 0 | Hydrophobic |
