sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2006-10-03
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.160 | 8.160 | 8.160 | 0.000 | 8.160 | 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 | 100 % |
| B-Factor: | 35.468 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.626 | 715.500 |
| % Hydrophobic | % Polar |
|---|---|
| 64.62 | 35.38 |
| According to VolSite | |
| HET Code: | NN1 |
|---|---|
| Formula: | C21H27ClFNO4S |
| Molecular weight: | 443.960 g/mol |
| DrugBank ID: | DB08277 |
| Buried Surface Area: | 73.72 % |
| Polar Surface area: | 80.84 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 64.8564 | 102.909 | 46.0654 |
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 |
| C5 | CD1 | ILE- 121 | 3.4 | 0 | Hydrophobic |
| C24 | CG2 | THR- 124 | 4.44 | 0 | Hydrophobic |
| C8 | CD2 | LEU- 126 | 3.79 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 126 | 3.76 | 0 | Hydrophobic |
| O1 | OG | SER- 170 | 2.74 | 146.42 | H-Bond (Protein Donor) |
| C1 | CB | LEU- 171 | 4.26 | 0 | Hydrophobic |
| C3 | CB | LEU- 171 | 4.4 | 0 | Hydrophobic |
| C3 | CB | ALA- 172 | 3.8 | 0 | Hydrophobic |
| C3 | CE1 | TYR- 177 | 3.93 | 0 | Hydrophobic |
| CL1 | CE2 | TYR- 177 | 3.98 | 0 | Hydrophobic |
| F1 | CD2 | TYR- 177 | 4.41 | 0 | Hydrophobic |
| C8 | CG1 | VAL- 180 | 4.25 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 180 | 3.71 | 0 | Hydrophobic |
| C5 | CE1 | TYR- 183 | 4.18 | 0 | Hydrophobic |
| C24 | CZ | TYR- 183 | 3.68 | 0 | Hydrophobic |
| C16 | CE2 | TYR- 183 | 3.81 | 0 | Hydrophobic |
| C20 | CD1 | LEU- 217 | 4.04 | 0 | Hydrophobic |
| C21 | CB | ALA- 223 | 3.57 | 0 | Hydrophobic |
| C18 | CB | ALA- 226 | 3.55 | 0 | Hydrophobic |
| C19 | CG1 | VAL- 227 | 3.72 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 231 | 4.03 | 0 | Hydrophobic |
| CL1 | SD | MET- 233 | 4.29 | 0 | Hydrophobic |
| C5 | C2D | NAP- 901 | 3.69 | 0 | Hydrophobic |
| C1 | C4N | NAP- 901 | 4.02 | 0 | Hydrophobic |
| C21 | C3N | NAP- 901 | 4.23 | 0 | Hydrophobic |
