sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.730 Å
X-ray
2012-10-05
| 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 | 8 % |
| B | 92 % |
| B-Factor: | 84.861 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.416 | 948.375 |
| % Hydrophobic | % Polar |
|---|---|
| 47.33 | 52.67 |
| According to VolSite | |
| HET Code: | 14M |
|---|---|
| Formula: | C22H32N3O3S |
| Molecular weight: | 418.573 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 63.88 % |
| Polar Surface area: | 110.66 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| -15.015 | 44.7602 | 41.837 |
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 |
| C18 | CD1 | ILE- 121 | 4.15 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 126 | 4.13 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 126 | 3.67 | 0 | Hydrophobic |
| O3 | OG | SER- 170 | 2.67 | 174 | H-Bond (Protein Donor) |
| C12 | CB | LEU- 171 | 4.21 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 171 | 4.07 | 0 | Hydrophobic |
| C10 | CB | ALA- 172 | 4.38 | 0 | Hydrophobic |
| C20 | CB | TYR- 177 | 3.97 | 0 | Hydrophobic |
| C22 | CB | TYR- 177 | 3.97 | 0 | Hydrophobic |
| C4 | CZ | TYR- 177 | 3.81 | 0 | Hydrophobic |
| C5 | CZ | TYR- 177 | 3.61 | 0 | Hydrophobic |
| C15 | CG1 | VAL- 180 | 4.24 | 0 | Hydrophobic |
| C20 | CG2 | VAL- 180 | 3.72 | 0 | Hydrophobic |
| S1 | CG1 | VAL- 180 | 3.81 | 0 | Hydrophobic |
| C15 | CE2 | TYR- 183 | 4.27 | 0 | Hydrophobic |
| C16 | CE1 | TYR- 183 | 4.45 | 0 | Hydrophobic |
| O3 | OH | TYR- 183 | 2.96 | 134.63 | H-Bond (Protein Donor) |
| O1 | N | LEU- 217 | 2.83 | 155 | H-Bond (Protein Donor) |
| C3 | CD2 | LEU- 217 | 4.38 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 217 | 4.17 | 0 | Hydrophobic |
| C18 | CG2 | THR- 222 | 4.43 | 0 | Hydrophobic |
| C19 | CB | ALA- 223 | 4.34 | 0 | Hydrophobic |
| C17 | CB | ALA- 226 | 4.29 | 0 | Hydrophobic |
| C6 | CE | MET- 233 | 4.14 | 0 | Hydrophobic |
| O2 | OD2 | ASP- 259 | 2.61 | 175.11 | H-Bond (Protein Donor) |
| C22 | CE2 | TYR- 280 | 3.82 | 0 | Hydrophobic |
| C6 | CD2 | TYR- 280 | 3.69 | 0 | Hydrophobic |
| C19 | C3N | NAP- 301 | 3.78 | 0 | Hydrophobic |
