sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.650 Å
X-ray
2008-11-21
| 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 | 12 % |
| B | 88 % |
| B-Factor: | 64.017 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.819 | 1123.875 |
| % Hydrophobic | % Polar |
|---|---|
| 62.16 | 37.84 |
| According to VolSite | |
| HET Code: | IIG |
|---|---|
| Formula: | C22H28F3NO3 |
| Molecular weight: | 411.458 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 64.62 % |
| Polar Surface area: | 60.77 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 33.388 | 36.2086 | 22.3662 |
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 | C4N | NAP- 1 | 4.17 | 0 | Hydrophobic |
| C10 | CD1 | ILE- 121 | 4.3 | 0 | Hydrophobic |
| C10 | CG2 | THR- 124 | 3.62 | 0 | Hydrophobic |
| F3 | CG2 | THR- 124 | 3.99 | 0 | Hydrophobic |
| C20 | CD1 | LEU- 126 | 4.04 | 0 | Hydrophobic |
| F3 | CD2 | LEU- 126 | 3.71 | 0 | Hydrophobic |
| C14 | CB | SER- 170 | 4.42 | 0 | Hydrophobic |
| O2 | OG | SER- 170 | 2.89 | 165.07 | H-Bond (Protein Donor) |
| C14 | CB | LEU- 171 | 4.11 | 0 | Hydrophobic |
| C15 | CZ | TYR- 177 | 4.02 | 0 | Hydrophobic |
| C16 | CD2 | TYR- 177 | 4.09 | 0 | Hydrophobic |
| C21 | CB | MET- 179 | 4.37 | 0 | Hydrophobic |
| C6 | CG1 | VAL- 180 | 4.34 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 180 | 4.34 | 0 | Hydrophobic |
| C4 | CD1 | LEU- 217 | 4.43 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 217 | 4.12 | 0 | Hydrophobic |
| F2 | CG2 | THR- 222 | 3.89 | 0 | Hydrophobic |
| C10 | CG2 | THR- 222 | 4.48 | 0 | Hydrophobic |
| C3 | CB | ALA- 223 | 4.07 | 0 | Hydrophobic |
| F2 | CB | ALA- 226 | 3.67 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 227 | 4.33 | 0 | Hydrophobic |
| C1 | SD | MET- 233 | 4.44 | 0 | Hydrophobic |
| C22 | CE | MET- 286 | 3.85 | 0 | Hydrophobic |
