sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.350 Å
X-ray
2008-03-07
| 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 | 11 % |
| B | 89 % |
| B-Factor: | 27.825 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.558 | 749.250 |
| % Hydrophobic | % Polar |
|---|---|
| 57.21 | 42.79 |
| According to VolSite | |
| HET Code: | 311 |
|---|---|
| Formula: | C20H23FN2O |
| Molecular weight: | 326.408 g/mol |
| DrugBank ID: | DB06992 |
| Buried Surface Area: | 75.65 % |
| Polar Surface area: | 33.2 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 35.4888 | 34.2824 | 93.5137 |
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 |
| C3 | CD1 | ILE- 121 | 3.88 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 126 | 4.31 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 126 | 4.28 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 126 | 3.94 | 0 | Hydrophobic |
| O23 | OG | SER- 170 | 2.73 | 161.59 | H-Bond (Protein Donor) |
| C4 | CB | LEU- 171 | 4.33 | 0 | Hydrophobic |
| F24 | CD2 | TYR- 177 | 4.11 | 0 | Hydrophobic |
| C9 | CD2 | TYR- 177 | 3.27 | 0 | Hydrophobic |
| C7 | CB | TYR- 177 | 4 | 0 | Hydrophobic |
| C1 | CG | PRO- 178 | 4.49 | 0 | Hydrophobic |
| C1 | CE | MET- 179 | 3.36 | 0 | Hydrophobic |
| C2 | CG1 | VAL- 180 | 4.04 | 0 | Hydrophobic |
| C7 | CG1 | VAL- 180 | 4.09 | 0 | Hydrophobic |
| C20 | CZ | TYR- 183 | 4.35 | 0 | Hydrophobic |
| C2 | CE2 | TYR- 183 | 3.96 | 0 | Hydrophobic |
| C3 | CE1 | TYR- 183 | 4.17 | 0 | Hydrophobic |
| O23 | OH | TYR- 183 | 2.6 | 125.27 | H-Bond (Protein Donor) |
| C4 | CB | LEU- 217 | 4.46 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 217 | 4.48 | 0 | Hydrophobic |
| C11 | CB | ALA- 223 | 4.19 | 0 | Hydrophobic |
| C11 | CB | ALA- 226 | 4.33 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 227 | 3.71 | 0 | Hydrophobic |
| C9 | CG1 | VAL- 231 | 4.11 | 0 | Hydrophobic |
| F24 | CG1 | VAL- 231 | 3.23 | 0 | Hydrophobic |
| C18 | CG2 | VAL- 231 | 3.75 | 0 | Hydrophobic |
| C9 | SD | MET- 233 | 4.37 | 0 | Hydrophobic |
| F24 | CE | MET- 233 | 3.73 | 0 | Hydrophobic |
| C1 | CG | TYR- 284 | 3.78 | 0 | Hydrophobic |
| F24 | CG | TYR- 284 | 3.42 | 0 | Hydrophobic |
