sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2011-08-16
| 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 |
|---|---|
| D | 10 % |
| E | 90 % |
| B-Factor: | 21.794 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.543 | 830.250 |
| % Hydrophobic | % Polar |
|---|---|
| 59.76 | 40.24 |
| According to VolSite | |
| HET Code: | 07M |
|---|---|
| Formula: | C16H11N4O2S |
| Molecular weight: | 323.349 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 75.41 % |
| Polar Surface area: | 130.95 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 22.6958 | 74.9352 | 114.568 |
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 |
| C20 | CD1 | ILE- 121 | 3.63 | 0 | Hydrophobic |
| C2 | CG2 | THR- 124 | 3.82 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 126 | 3.87 | 0 | Hydrophobic |
| S16 | CD1 | LEU- 126 | 3.74 | 0 | Hydrophobic |
| O15 | OG | SER- 170 | 2.52 | 143.72 | H-Bond (Protein Donor) |
| C3 | CD1 | TYR- 177 | 4.23 | 0 | Hydrophobic |
| C6 | CE1 | TYR- 177 | 3.81 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 180 | 3.96 | 0 | Hydrophobic |
| S16 | CG1 | VAL- 180 | 3.75 | 0 | Hydrophobic |
| C2 | CE1 | TYR- 183 | 3.81 | 0 | Hydrophobic |
| N10 | OH | TYR- 183 | 3.42 | 124.56 | H-Bond (Ligand Donor) |
| O15 | OH | TYR- 183 | 2.58 | 140.47 | H-Bond (Protein Donor) |
| C20 | CB | ALA- 223 | 4.42 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 227 | 4.09 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 231 | 4.12 | 0 | Hydrophobic |
| C3 | CE | MET- 233 | 3.68 | 0 | Hydrophobic |
| C20 | C2D | NAP- 301 | 4.25 | 0 | Hydrophobic |
