sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.190 Å
X-ray
2009-04-23
| 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 |
|---|---|
| A | 16 % |
| B | 84 % |
| B-Factor: | 52.949 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.624 | 1110.375 |
| % Hydrophobic | % Polar |
|---|---|
| 56.84 | 43.16 |
| According to VolSite | |
| HET Code: | 33T |
|---|---|
| Formula: | C19H18ClF4N3O3S |
| Molecular weight: | 479.876 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 69.41 % |
| Polar Surface area: | 92.09 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -23.8123 | 3.68397 | 13.789 |
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 |
| C4 | C4N | NAP- 1 | 3.95 | 0 | Hydrophobic |
| C5 | C5N | NAP- 1 | 4.42 | 0 | Hydrophobic |
| C3 | C4N | NAP- 1 | 3.67 | 0 | Hydrophobic |
| C15 | CD1 | ILE- 121 | 3.94 | 0 | Hydrophobic |
| F2 | CG2 | THR- 124 | 4.4 | 0 | Hydrophobic |
| F3 | CG2 | THR- 124 | 4.37 | 0 | Hydrophobic |
| F1 | CD2 | LEU- 126 | 3.6 | 0 | Hydrophobic |
| C6 | CB | LEU- 171 | 4.11 | 0 | Hydrophobic |
| C8 | CD1 | LEU- 171 | 3.3 | 0 | Hydrophobic |
| C5 | CB | ALA- 172 | 4.28 | 0 | Hydrophobic |
| CL1 | CB | ALA- 172 | 4.01 | 0 | Hydrophobic |
| O1 | N | ALA- 172 | 3.2 | 141.44 | H-Bond (Protein Donor) |
| CL1 | CD2 | TYR- 177 | 3.62 | 0 | Hydrophobic |
| CL1 | CG2 | VAL- 180 | 4.43 | 0 | Hydrophobic |
| F3 | CG1 | VAL- 180 | 3.72 | 0 | Hydrophobic |
| C4 | CZ | TYR- 183 | 3.41 | 0 | Hydrophobic |
| C5 | CE2 | TYR- 183 | 3.64 | 0 | Hydrophobic |
| C7 | CB | LEU- 217 | 4.31 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 217 | 3.78 | 0 | Hydrophobic |
| C16 | CG2 | THR- 222 | 3.99 | 0 | Hydrophobic |
| F4 | CB | THR- 222 | 3.48 | 0 | Hydrophobic |
| C14 | CB | ALA- 223 | 4.26 | 0 | Hydrophobic |
| C17 | CB | ALA- 226 | 4.36 | 0 | Hydrophobic |
| F2 | CB | ALA- 226 | 3.21 | 0 | Hydrophobic |
| C1 | CG2 | VAL- 227 | 4.16 | 0 | Hydrophobic |
| F1 | CG2 | VAL- 227 | 4.1 | 0 | Hydrophobic |
