sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.840 Å
X-ray
2010-03-01
| Name: | Corticosteroid 11-beta-dehydrogenase isozyme 1 |
|---|---|
| ID: | DHI1_CAVPO |
| AC: | Q6QLL4 |
| Organism: | Cavia porcellus |
| Reign: | Eukaryota |
| TaxID: | 10141 |
| EC Number: | 1.1.1.146 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 96 % |
| B | 4 % |
| B-Factor: | 21.162 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.980 | 648.000 |
| % Hydrophobic | % Polar |
|---|---|
| 48.96 | 51.04 |
| According to VolSite | |
| HET Code: | A0D |
|---|---|
| Formula: | C17H29N2O |
| Molecular weight: | 277.425 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 67.99 % |
| Polar Surface area: | 33.54 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 9.02785 | 22.2625 | 46.3691 |
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 |
| C11 | CD2 | LEU- 101 | 3.84 | 0 | Hydrophobic |
| C7 | CZ | TYR- 152 | 4.42 | 0 | Hydrophobic |
| C20 | CD2 | TYR- 152 | 4.21 | 0 | Hydrophobic |
| O4 | OH | TYR- 158 | 2.54 | 141.75 | H-Bond (Protein Donor) |
| C9 | CZ | TYR- 158 | 4.05 | 0 | Hydrophobic |
| C18 | CE2 | TYR- 158 | 3.8 | 0 | Hydrophobic |
| C7 | CB | LEU- 192 | 4.14 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 192 | 3.76 | 0 | Hydrophobic |
| C17 | CB | ALA- 198 | 3.73 | 0 | Hydrophobic |
| C13 | CB | ALA- 201 | 3.96 | 0 | Hydrophobic |
| C12 | CG2 | THR- 202 | 4.05 | 0 | Hydrophobic |
| C20 | CG | TYR- 206 | 3.85 | 0 | Hydrophobic |
| C8 | C4N | NAP- 2000 | 3.75 | 0 | Hydrophobic |
| C15 | C3N | NAP- 2000 | 3.65 | 0 | Hydrophobic |
