sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.690 Å
X-ray
2008-01-16
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.550 | 7.550 | 7.550 | 0.000 | 7.550 | 1 |
| 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 | 3 % |
| B | 97 % |
| B-Factor: | 37.245 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NDP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.752 | 793.125 |
| % Hydrophobic | % Polar |
|---|---|
| 62.55 | 37.45 |
| According to VolSite | |
| HET Code: | H11 |
|---|---|
| Formula: | C15H27N2OS |
| Molecular weight: | 283.453 g/mol |
| DrugBank ID: | DB07866 |
| Buried Surface Area: | 67.53 % |
| Polar Surface area: | 68.37 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 13.7514 | 13.2638 | 142.834 |
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 |
| C14 | CD1 | ILE- 121 | 3.53 | 0 | Hydrophobic |
| C11 | CG2 | THR- 124 | 3.9 | 0 | Hydrophobic |
| C14 | CG2 | THR- 124 | 4.44 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 126 | 3.92 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 171 | 4.45 | 0 | Hydrophobic |
| O | N | ALA- 172 | 2.97 | 140.28 | H-Bond (Protein Donor) |
| C3 | CB | ALA- 172 | 4.42 | 0 | Hydrophobic |
| C5 | CE2 | TYR- 177 | 3.92 | 0 | Hydrophobic |
| C15 | CD2 | TYR- 177 | 3.77 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 180 | 4.39 | 0 | Hydrophobic |
| C15 | CG2 | VAL- 180 | 3.84 | 0 | Hydrophobic |
| C14 | CE1 | TYR- 183 | 4.39 | 0 | Hydrophobic |
| C7 | CZ | TYR- 183 | 3.58 | 0 | Hydrophobic |
| N17 | OH | TYR- 183 | 2.7 | 166.8 | H-Bond (Ligand Donor) |
| C6 | CB | LEU- 217 | 4.17 | 0 | Hydrophobic |
| C13 | CB | ALA- 223 | 4.3 | 0 | Hydrophobic |
| C12 | CB | ALA- 226 | 3.79 | 0 | Hydrophobic |
| C6 | CE | MET- 233 | 4.33 | 0 | Hydrophobic |
| C7 | C4N | NDP- 502 | 4.09 | 0 | Hydrophobic |
| C9 | C3N | NDP- 502 | 3.67 | 0 | Hydrophobic |
| S | C4N | NDP- 502 | 4.24 | 0 | Hydrophobic |
