sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.280 Å
X-ray
2009-03-13
| Name: | Corticosteroid 11-beta-dehydrogenase isozyme 1 |
|---|---|
| ID: | DHI1_MOUSE |
| AC: | P50172 |
| Organism: | Mus musculus |
| Reign: | Eukaryota |
| TaxID: | 10090 |
| EC Number: | 1.1.1.146 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| E | 6 % |
| F | 94 % |
| B-Factor: | 20.662 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NDP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.520 | 911.250 |
| % Hydrophobic | % Polar |
|---|---|
| 60.74 | 39.26 |
| According to VolSite | |
| HET Code: | 2M3 |
|---|---|
| Formula: | C21H22N4O |
| Molecular weight: | 346.426 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 72.72 % |
| Polar Surface area: | 61.88 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 49.0097 | -39.6576 | 1.22858 |
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 |
| C1 | CD1 | ILE- 121 | 3.98 | 0 | Hydrophobic |
| N7 | O | THR- 124 | 2.85 | 151.8 | H-Bond (Ligand Donor) |
| C10 | CG2 | THR- 124 | 3.43 | 0 | Hydrophobic |
| O18 | OG | SER- 170 | 2.78 | 156.72 | H-Bond (Protein Donor) |
| C25 | CB | LEU- 171 | 4.03 | 0 | Hydrophobic |
| C22 | CB | TYR- 177 | 3.92 | 0 | Hydrophobic |
| C23 | CG1 | VAL- 180 | 3.93 | 0 | Hydrophobic |
| O18 | OH | TYR- 183 | 3.14 | 131.8 | H-Bond (Protein Donor) |
| C12 | CD1 | LEU- 217 | 4.22 | 0 | Hydrophobic |
| C26 | CB | LEU- 217 | 4.22 | 0 | Hydrophobic |
| C12 | CB | ALA- 223 | 3.78 | 0 | Hydrophobic |
| C4 | CB | ALA- 223 | 3.55 | 0 | Hydrophobic |
| C10 | CB | ALA- 226 | 3.82 | 0 | Hydrophobic |
| C12 | CG1 | VAL- 227 | 3.87 | 0 | Hydrophobic |
| C22 | CG2 | VAL- 231 | 4.32 | 0 | Hydrophobic |
| C25 | C5N | NDP- 300 | 4.32 | 0 | Hydrophobic |
| C26 | C4N | NDP- 300 | 3.89 | 0 | Hydrophobic |
