sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.000 Å
X-ray
2008-10-17
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.460 | 7.460 | 7.460 | 0.000 | 7.460 | 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: | 42.563 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NDP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.800 | 712.125 |
| % Hydrophobic | % Polar |
|---|---|
| 63.98 | 36.02 |
| According to VolSite | |
| HET Code: | 352 |
|---|---|
| Formula: | C15H20FN2O2S |
| Molecular weight: | 311.395 g/mol |
| DrugBank ID: | DB07017 |
| Buried Surface Area: | 67.76 % |
| Polar Surface area: | 88.6 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 13.5231 | 12.9444 | 143.391 |
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 |
| C19 | CD1 | ILE- 121 | 3.42 | 0 | Hydrophobic |
| F18 | CG | LEU- 126 | 3.73 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 126 | 3.74 | 0 | Hydrophobic |
| C2 | CB | LEU- 171 | 4.15 | 0 | Hydrophobic |
| C17 | CG | LEU- 171 | 3.94 | 0 | Hydrophobic |
| C2 | CD2 | TYR- 177 | 3.76 | 0 | Hydrophobic |
| C21 | CD1 | TYR- 177 | 4.16 | 0 | Hydrophobic |
| F18 | CG1 | VAL- 180 | 4.49 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 180 | 3.63 | 0 | Hydrophobic |
| N9 | OH | TYR- 183 | 2.89 | 153.79 | H-Bond (Ligand Donor) |
| C19 | CZ | TYR- 183 | 3.31 | 0 | Hydrophobic |
| S12 | CD1 | LEU- 217 | 4.36 | 0 | Hydrophobic |
| C17 | CB | LEU- 217 | 4.47 | 0 | Hydrophobic |
| C7 | CB | ALA- 223 | 4.02 | 0 | Hydrophobic |
| C6 | CB | ALA- 226 | 4.14 | 0 | Hydrophobic |
| C10 | C3N | NDP- 502 | 3.62 | 0 | Hydrophobic |
| S12 | C4N | NDP- 502 | 4.04 | 0 | Hydrophobic |
| C17 | C4N | NDP- 502 | 4.47 | 0 | Hydrophobic |
| C19 | C2D | NDP- 502 | 3.75 | 0 | Hydrophobic |
