sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2007-09-18
| 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 | 4 % |
| B | 96 % |
| B-Factor: | 26.637 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NDP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.292 | 843.750 |
| % Hydrophobic | % Polar |
|---|---|
| 49.20 | 50.80 |
| According to VolSite | |
| HET Code: | ZMG |
|---|---|
| Formula: | C12H14FN2OS |
| Molecular weight: | 253.316 g/mol |
| DrugBank ID: | DB08771 |
| Buried Surface Area: | 67.63 % |
| Polar Surface area: | 68.37 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 13.5434 | 13.0912 | 143.9 |
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 |
| C16 | CG2 | THR- 124 | 3.63 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 126 | 4.48 | 0 | Hydrophobic |
| N7 | OG | SER- 170 | 2.76 | 155.58 | H-Bond (Ligand Donor) |
| C1 | CD1 | LEU- 171 | 3.87 | 0 | Hydrophobic |
| F13 | CB | ALA- 172 | 3.54 | 0 | Hydrophobic |
| F13 | CG2 | VAL- 180 | 3.84 | 0 | Hydrophobic |
| C16 | CG1 | VAL- 180 | 4.49 | 0 | Hydrophobic |
| F13 | CE2 | TYR- 183 | 3.91 | 0 | Hydrophobic |
| C16 | CE2 | TYR- 183 | 4.32 | 0 | Hydrophobic |
| C1 | CB | LEU- 217 | 4.41 | 0 | Hydrophobic |
| S9 | CD1 | LEU- 217 | 4.35 | 0 | Hydrophobic |
| C10 | CB | ALA- 223 | 4.36 | 0 | Hydrophobic |
| C17 | CB | ALA- 226 | 3.76 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 227 | 4.36 | 0 | Hydrophobic |
| S9 | C4N | NDP- 502 | 4.12 | 0 | Hydrophobic |
| C10 | C3N | NDP- 502 | 4.05 | 0 | Hydrophobic |
