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
2008-05-09
| 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 | 6 % |
| B | 94 % |
| B-Factor: | 51.193 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.569 | 1258.875 |
| % Hydrophobic | % Polar |
|---|---|
| 60.32 | 39.68 |
| According to VolSite | |
| HET Code: | D3E |
|---|---|
| Formula: | C24H27F3N2O2 |
| Molecular weight: | 432.479 g/mol |
| DrugBank ID: | DB07619 |
| Buried Surface Area: | 58.53 % |
| Polar Surface area: | 53.43 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -25.4174 | 3.09213 | 16.459 |
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 |
| C14 | C5N | NAP- 2 | 3.99 | 0 | Hydrophobic |
| C1 | CD1 | ILE- 121 | 3.88 | 0 | Hydrophobic |
| F25 | CB | THR- 124 | 4.32 | 0 | Hydrophobic |
| F25 | CD2 | LEU- 126 | 3.34 | 0 | Hydrophobic |
| C31 | CD1 | LEU- 126 | 3.89 | 0 | Hydrophobic |
| C14 | CB | SER- 170 | 3.93 | 0 | Hydrophobic |
| C14 | CB | LEU- 171 | 3.79 | 0 | Hydrophobic |
| C13 | CB | ALA- 172 | 4.31 | 0 | Hydrophobic |
| C16 | CB | ALA- 172 | 4.18 | 0 | Hydrophobic |
| C13 | CZ | TYR- 177 | 3.75 | 0 | Hydrophobic |
| C18 | CD2 | TYR- 177 | 3.78 | 0 | Hydrophobic |
| C17 | CB | TYR- 177 | 3.83 | 0 | Hydrophobic |
| C16 | CG | TYR- 177 | 4.09 | 0 | Hydrophobic |
| C26 | CB | TYR- 177 | 4.46 | 0 | Hydrophobic |
| C31 | CB | MET- 179 | 4.35 | 0 | Hydrophobic |
| C30 | CG | MET- 179 | 3.88 | 0 | Hydrophobic |
| C7 | CG1 | VAL- 180 | 4.44 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 180 | 3.67 | 0 | Hydrophobic |
| O11 | OH | TYR- 183 | 3.39 | 127.93 | H-Bond (Protein Donor) |
| C7 | CE2 | TYR- 183 | 3.42 | 0 | Hydrophobic |
| F24 | CG2 | THR- 222 | 4.14 | 0 | Hydrophobic |
| C1 | CG2 | THR- 222 | 4.22 | 0 | Hydrophobic |
| C4 | CB | ALA- 223 | 4.1 | 0 | Hydrophobic |
| F24 | CB | ALA- 226 | 3.52 | 0 | Hydrophobic |
