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
2010-09-02
| Name: | Corticosteroid 11-beta-dehydrogenase isozyme 1 |
|---|---|
| ID: | DHI1_HUMAN |
| AC: | P28845 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 1.1.1.146 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 97 % |
| D | 3 % |
| B-Factor: | 72.840 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.643 | 985.500 |
| % Hydrophobic | % Polar |
|---|---|
| 61.64 | 38.36 |
| According to VolSite | |
| HET Code: | 3OQ |
|---|---|
| Formula: | C18H15F4NO3S |
| Molecular weight: | 401.375 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 66.6 % |
| Polar Surface area: | 86.54 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 36.6583 | 15.8953 | -0.773222 |
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 |
| F25 | CB | THR- 124 | 4.26 | 0 | Hydrophobic |
| F24 | CD2 | LEU- 126 | 3.94 | 0 | Hydrophobic |
| F25 | CD2 | LEU- 126 | 4.1 | 0 | Hydrophobic |
| F11 | CD1 | LEU- 126 | 4 | 0 | Hydrophobic |
| C1 | CB | LEU- 171 | 4.21 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 171 | 3.48 | 0 | Hydrophobic |
| O13 | N | ALA- 172 | 3.04 | 134.46 | H-Bond (Protein Donor) |
| C9 | CG | TYR- 177 | 3.98 | 0 | Hydrophobic |
| F25 | CG1 | VAL- 180 | 4 | 0 | Hydrophobic |
| C9 | CG2 | VAL- 180 | 4.27 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 180 | 4.14 | 0 | Hydrophobic |
| C21 | CE1 | TYR- 183 | 3.6 | 0 | Hydrophobic |
| C27 | CD1 | LEU- 217 | 4.47 | 0 | Hydrophobic |
| C3 | CB | LEU- 217 | 3.83 | 0 | Hydrophobic |
| F23 | CB | ALA- 226 | 3.29 | 0 | Hydrophobic |
| F24 | CG1 | VAL- 227 | 3.66 | 0 | Hydrophobic |
| F11 | CG1 | VAL- 227 | 4.45 | 0 | Hydrophobic |
