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
2008-04-29
| 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 % |
| B | 3 % |
| B-Factor: | 50.561 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.625 | 1046.250 |
| % Hydrophobic | % Polar |
|---|---|
| 54.19 | 45.81 |
| According to VolSite | |
| HET Code: | 3CZ |
|---|---|
| Formula: | C21H27N3O4S |
| Molecular weight: | 417.522 g/mol |
| DrugBank ID: | DB07049 |
| Buried Surface Area: | 63.33 % |
| Polar Surface area: | 94.82 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 57.7529 | -23.7613 | 53.5877 |
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 |
| C21 | CG2 | THR- 124 | 4.29 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 126 | 3.94 | 0 | Hydrophobic |
| C20 | CD2 | LEU- 126 | 3.97 | 0 | Hydrophobic |
| C14 | CD2 | LEU- 126 | 4.08 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 126 | 4.1 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 171 | 4.03 | 0 | Hydrophobic |
| C2 | CB | ALA- 172 | 4.16 | 0 | Hydrophobic |
| O1 | N | ALA- 172 | 3.22 | 155.75 | H-Bond (Protein Donor) |
| C15 | CB | TYR- 177 | 4.06 | 0 | Hydrophobic |
| C22 | CE2 | TYR- 177 | 4.09 | 0 | Hydrophobic |
| C2 | CG | TYR- 177 | 3.76 | 0 | Hydrophobic |
| C13 | CB | MET- 179 | 4.02 | 0 | Hydrophobic |
| C7 | CG2 | VAL- 180 | 4.13 | 0 | Hydrophobic |
| C20 | CG1 | VAL- 180 | 4.15 | 0 | Hydrophobic |
| C16 | CG1 | VAL- 180 | 3.93 | 0 | Hydrophobic |
| C21 | CE1 | TYR- 183 | 4.03 | 0 | Hydrophobic |
| C1 | CB | LEU- 217 | 4.49 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 217 | 4.18 | 0 | Hydrophobic |
| C19 | CB | ALA- 223 | 4.27 | 0 | Hydrophobic |
| C19 | CB | ALA- 226 | 3.86 | 0 | Hydrophobic |
| C4 | SD | MET- 233 | 4.01 | 0 | Hydrophobic |
| C22 | SD | MET- 233 | 4.03 | 0 | Hydrophobic |
| C14 | SD | MET- 233 | 3.54 | 0 | Hydrophobic |
