sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2009-02-03
| 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 |
|---|---|
| C | 3 % |
| D | 97 % |
| B-Factor: | 26.476 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.406 | 823.500 |
| % Hydrophobic | % Polar |
|---|---|
| 56.15 | 43.85 |
| According to VolSite | |
| HET Code: | 3G4 |
|---|---|
| Formula: | C18H22ClN3O3S |
| Molecular weight: | 395.904 g/mol |
| DrugBank ID: | DB07056 |
| Buried Surface Area: | 68.17 % |
| Polar Surface area: | 87.75 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 2.21231 | 10.1823 | -1.87242 |
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 |
| C25 | CE1 | TYR- 887 | 3.96 | 0 | Hydrophobic |
| C25 | CB | ASN- 888 | 4.46 | 0 | Hydrophobic |
| C4 | CB | ALA- 936 | 4.02 | 0 | Hydrophobic |
| O12 | N | ALA- 936 | 3.14 | 130.75 | H-Bond (Protein Donor) |
| CL7 | CE2 | TYR- 941 | 3.92 | 0 | Hydrophobic |
| C8 | CE2 | TYR- 941 | 4.23 | 0 | Hydrophobic |
| C3 | CB | TYR- 941 | 3.97 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 944 | 3.22 | 0 | Hydrophobic |
| C19 | CE1 | TYR- 947 | 3.78 | 0 | Hydrophobic |
| C26 | CD2 | TYR- 947 | 3.46 | 0 | Hydrophobic |
| C8 | CB | LEU- 981 | 4.09 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 981 | 3.9 | 0 | Hydrophobic |
| C17 | CB | ALA- 987 | 4.06 | 0 | Hydrophobic |
| CL7 | CD1 | TYR- 995 | 3.49 | 0 | Hydrophobic |
| C19 | C2D | NAP- 2001 | 3.85 | 0 | Hydrophobic |
