sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.110 Å
X-ray
2004-11-25
| 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 |
|---|---|
| D | 100 % |
| B-Factor: | 40.842 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.568 | 1042.875 |
| % Hydrophobic | % Polar |
|---|---|
| 55.66 | 44.34 |
| According to VolSite | |
| HET Code: | CBO |
|---|---|
| Formula: | C34H48O7 |
| Molecular weight: | 568.741 g/mol |
| DrugBank ID: | DB02329 |
| Buried Surface Area: | 62.62 % |
| Polar Surface area: | 123.63 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 0 |
| Rings: | 5 |
| Aromatic rings: | 0 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 46.0904 | -8.26562 | 8.52308 |
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 |
| C23 | CB | THR- 124 | 3.96 | 0 | Hydrophobic |
| C28 | CG2 | THR- 124 | 4.04 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 126 | 4.1 | 0 | Hydrophobic |
| C26 | CD2 | LEU- 126 | 4.47 | 0 | Hydrophobic |
| C28 | CD2 | LEU- 126 | 4.42 | 0 | Hydrophobic |
| O11 | OG | SER- 170 | 2.61 | 124.27 | H-Bond (Protein Donor) |
| C1 | CB | LEU- 171 | 4.25 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 171 | 3.79 | 0 | Hydrophobic |
| C19 | CB | ALA- 172 | 4.19 | 0 | Hydrophobic |
| C19 | CE1 | TYR- 177 | 3.6 | 0 | Hydrophobic |
| C24 | CE2 | TYR- 177 | 3.68 | 0 | Hydrophobic |
| C26 | CG1 | VAL- 180 | 3.93 | 0 | Hydrophobic |
| C28 | CG1 | VAL- 180 | 3.72 | 0 | Hydrophobic |
| C18 | CZ | TYR- 183 | 3.94 | 0 | Hydrophobic |
| C28 | CG | TYR- 183 | 4.35 | 0 | Hydrophobic |
| O34 | OH | TYR- 183 | 2.7 | 124.23 | H-Bond (Protein Donor) |
| C3 | CB | LEU- 217 | 4.4 | 0 | Hydrophobic |
| C27 | CD1 | LEU- 217 | 3.65 | 0 | Hydrophobic |
| O29 | N | LEU- 217 | 3.36 | 162.79 | H-Bond (Protein Donor) |
| C22 | CG2 | THR- 222 | 4.03 | 0 | Hydrophobic |
| C34 | CG2 | THR- 222 | 3.94 | 0 | Hydrophobic |
| C27 | CB | ALA- 223 | 4.28 | 0 | Hydrophobic |
| C34 | CB | ALA- 223 | 4.33 | 0 | Hydrophobic |
| C16 | CB | ALA- 226 | 3.67 | 0 | Hydrophobic |
| C7 | CG1 | VAL- 227 | 3.93 | 0 | Hydrophobic |
| C15 | CG1 | VAL- 227 | 4.15 | 0 | Hydrophobic |
| C27 | CG1 | VAL- 227 | 3.87 | 0 | Hydrophobic |
| C25 | SD | MET- 233 | 3.84 | 0 | Hydrophobic |
| C30 | SD | MET- 233 | 4.13 | 0 | Hydrophobic |
| C20 | C3N | NAP- 1278 | 3.9 | 0 | Hydrophobic |
| C34 | C3N | NAP- 1278 | 4.28 | 0 | Hydrophobic |
