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
2004-10-25
| 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 |
|---|---|
| C | 8 % |
| D | 92 % |
| B-Factor: | 18.996 |
|---|---|
| Number of residues: | 41 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | NDP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.592 | 1103.625 |
| % Hydrophobic | % Polar |
|---|---|
| 54.74 | 45.26 |
| According to VolSite | |
| HET Code: | CPS |
|---|---|
| Formula: | C32H58N2O7S |
| Molecular weight: | 614.877 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 60.03 % |
| Polar Surface area: | 155.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 4 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 12 |
| X | Y | Z |
|---|---|---|
| -65.9001 | -45.3622 | 0.1885 |
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 |
| C13 | CD1 | ILE- 121 | 3.75 | 0 | Hydrophobic |
| C15 | CG2 | THR- 124 | 3.78 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 126 | 3.77 | 0 | Hydrophobic |
| C11 | CD2 | LEU- 126 | 3.83 | 0 | Hydrophobic |
| C23 | CD1 | LEU- 171 | 3.72 | 0 | Hydrophobic |
| C7 | CB | ALA- 172 | 3.97 | 0 | Hydrophobic |
| C7 | CD1 | TYR- 177 | 4.44 | 0 | Hydrophobic |
| C8 | CE2 | TYR- 177 | 3.8 | 0 | Hydrophobic |
| C22 | CE2 | TYR- 177 | 3.71 | 0 | Hydrophobic |
| O1 | OH | TYR- 177 | 2.68 | 151.65 | H-Bond (Protein Donor) |
| C18 | CG1 | VAL- 180 | 4.16 | 0 | Hydrophobic |
| C16 | CZ | TYR- 183 | 3.41 | 0 | Hydrophobic |
| C17 | CE2 | TYR- 183 | 3.44 | 0 | Hydrophobic |
| C14 | CE1 | TYR- 183 | 3.87 | 0 | Hydrophobic |
| O3 | OH | TYR- 183 | 3.03 | 160.41 | H-Bond (Ligand Donor) |
| C21 | CB | LEU- 217 | 3.9 | 0 | Hydrophobic |
| C4 | CD1 | LEU- 217 | 3.7 | 0 | Hydrophobic |
| C12 | CG2 | THR- 222 | 4.24 | 0 | Hydrophobic |
| C3 | CB | ALA- 223 | 4.47 | 0 | Hydrophobic |
| C12 | CB | ALA- 223 | 3.75 | 0 | Hydrophobic |
| C1 | CB | ALA- 226 | 4.04 | 0 | Hydrophobic |
| C11 | CB | ALA- 226 | 3.71 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 227 | 4.05 | 0 | Hydrophobic |
| C3 | CG1 | VAL- 227 | 3.78 | 0 | Hydrophobic |
| C21 | CG1 | VAL- 231 | 3.82 | 0 | Hydrophobic |
| C21 | SD | MET- 233 | 4.04 | 0 | Hydrophobic |
| C26 | SD | MET- 233 | 3.97 | 0 | Hydrophobic |
| C31 | CG | MET- 233 | 4.47 | 0 | Hydrophobic |
| C22 | SD | MET- 233 | 3.95 | 0 | Hydrophobic |
| O1S | N | GLN- 234 | 3.02 | 158.08 | H-Bond (Protein Donor) |
| C22 | CE1 | TYR- 280 | 3.53 | 0 | Hydrophobic |
| C19 | C4N | NDP- 528 | 4.37 | 0 | Hydrophobic |
| C12 | C3N | NDP- 528 | 3.9 | 0 | Hydrophobic |
| O2 | O2N | NDP- 528 | 2.96 | 152.73 | H-Bond (Ligand Donor) |
| O4 | O7N | NDP- 528 | 3.16 | 155.22 | H-Bond (Ligand Donor) |
| N1 | O | HOH- 884 | 2.8 | 169.25 | H-Bond (Ligand Donor) |
