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
2012-09-20
| 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 | 9 % |
| B | 91 % |
| B-Factor: | 60.291 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.445 | 1123.875 |
| % Hydrophobic | % Polar |
|---|---|
| 53.15 | 46.85 |
| According to VolSite | |
| HET Code: | HD1 |
|---|---|
| Formula: | C24H37N4O2S |
| Molecular weight: | 445.641 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 53.81 % |
| Polar Surface area: | 95.2 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 3 |
| Rings: | 6 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -14.5 | 45.4784 | 42.4406 |
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 | CD1 | ILE- 121 | 4.48 | 0 | Hydrophobic |
| C21 | CB | THR- 124 | 4.5 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 126 | 3.84 | 0 | Hydrophobic |
| C19 | CD2 | LEU- 126 | 3.72 | 0 | Hydrophobic |
| O1 | OG | SER- 170 | 2.68 | 173.35 | H-Bond (Protein Donor) |
| C7 | CB | LEU- 171 | 4.16 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 171 | 3.68 | 0 | Hydrophobic |
| S1 | CB | ALA- 172 | 4.38 | 0 | Hydrophobic |
| C9 | CZ | TYR- 177 | 4.28 | 0 | Hydrophobic |
| C2 | CB | TYR- 177 | 3.83 | 0 | Hydrophobic |
| C19 | CG1 | VAL- 180 | 4.21 | 0 | Hydrophobic |
| S1 | CG1 | VAL- 180 | 3.98 | 0 | Hydrophobic |
| O1 | OH | TYR- 183 | 3.15 | 137.15 | H-Bond (Protein Donor) |
| C20 | CE2 | TYR- 183 | 3.77 | 0 | Hydrophobic |
| C21 | CZ | TYR- 183 | 3.78 | 0 | Hydrophobic |
| C22 | CG2 | THR- 222 | 4.38 | 0 | Hydrophobic |
| C17 | CB | ALA- 223 | 4.16 | 0 | Hydrophobic |
| C23 | CB | ALA- 226 | 3.77 | 0 | Hydrophobic |
| C17 | CG2 | VAL- 227 | 4.19 | 0 | Hydrophobic |
| C12 | CD1 | TYR- 280 | 4.22 | 0 | Hydrophobic |
| C1 | CZ | TYR- 280 | 3.71 | 0 | Hydrophobic |
| C16 | C3N | NAP- 1284 | 4.09 | 0 | Hydrophobic |
