sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.550 Å
X-ray
2008-05-16
| 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 | 89 % |
| B | 11 % |
| B-Factor: | 57.769 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.587 | 1167.750 |
| % Hydrophobic | % Polar |
|---|---|
| 60.98 | 39.02 |
| According to VolSite | |
| HET Code: | T30 |
|---|---|
| Formula: | C21H19F4N3O |
| Molecular weight: | 405.389 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 67.59 % |
| Polar Surface area: | 39.94 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 6.39869 | 0.523379 | 12.8393 |
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 |
| C5 | C3N | NAP- 1 | 3.95 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 121 | 4.29 | 0 | Hydrophobic |
| C14 | CG2 | THR- 124 | 3.44 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 126 | 3.77 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 126 | 3.39 | 0 | Hydrophobic |
| N12 | OG | SER- 170 | 2.88 | 153.17 | H-Bond (Protein Donor) |
| C19 | CB | LEU- 171 | 4.13 | 0 | Hydrophobic |
| F28 | CD1 | LEU- 171 | 3.21 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 171 | 3.32 | 0 | Hydrophobic |
| C26 | CB | LEU- 171 | 3.95 | 0 | Hydrophobic |
| F29 | CB | ALA- 172 | 3.94 | 0 | Hydrophobic |
| C20 | CB | ALA- 172 | 4.06 | 0 | Hydrophobic |
| F29 | CG2 | VAL- 175 | 3.58 | 0 | Hydrophobic |
| C23 | CB | TYR- 177 | 4.36 | 0 | Hydrophobic |
| C26 | CD1 | TYR- 177 | 3.75 | 0 | Hydrophobic |
| F29 | CB | TYR- 177 | 3.53 | 0 | Hydrophobic |
| F27 | CE1 | TYR- 177 | 3.76 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 180 | 3.82 | 0 | Hydrophobic |
| C14 | CG1 | VAL- 180 | 3.77 | 0 | Hydrophobic |
| C14 | CB | TYR- 183 | 4.24 | 0 | Hydrophobic |
| C4 | CZ | TYR- 183 | 4.31 | 0 | Hydrophobic |
| C5 | CB | ALA- 223 | 3.95 | 0 | Hydrophobic |
| C13 | CB | ALA- 226 | 3.79 | 0 | Hydrophobic |
| C11 | CG1 | VAL- 227 | 3.78 | 0 | Hydrophobic |
| C26 | CG | TYR- 280 | 4.3 | 0 | Hydrophobic |
| F27 | CB | TYR- 280 | 3.48 | 0 | Hydrophobic |
| F28 | CD1 | TYR- 280 | 4 | 0 | Hydrophobic |
