sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.250 Å
X-ray
2008-01-18
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.660 | 7.660 | 7.660 | 0.000 | 7.660 | 2 |
| 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 | 97 % |
| B | 3 % |
| B-Factor: | 45.703 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.752 | 938.250 |
| % Hydrophobic | % Polar |
|---|---|
| 61.15 | 38.85 |
| According to VolSite | |
| HET Code: | A21 |
|---|---|
| Formula: | C13H13F4N2OS |
| Molecular weight: | 321.314 g/mol |
| DrugBank ID: | DB07310 |
| Buried Surface Area: | 74.88 % |
| 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: | 4 |
| X | Y | Z |
|---|---|---|
| 7.33262 | 0.171857 | 13.9588 |
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 |
| F3 | C4N | NAP- 1 | 3.8 | 0 | Hydrophobic |
| C3 | C3N | NAP- 1 | 4.06 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 121 | 3.75 | 0 | Hydrophobic |
| C21 | CG2 | THR- 124 | 3.51 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 126 | 3.9 | 0 | Hydrophobic |
| F4 | CD1 | LEU- 171 | 3.92 | 0 | Hydrophobic |
| O2 | N | ALA- 172 | 2.88 | 154.54 | H-Bond (Protein Donor) |
| C4 | CB | ALA- 172 | 4.48 | 0 | Hydrophobic |
| F4 | CE2 | TYR- 177 | 4.18 | 0 | Hydrophobic |
| C4 | CD2 | TYR- 177 | 3.97 | 0 | Hydrophobic |
| C21 | CG1 | VAL- 180 | 3.55 | 0 | Hydrophobic |
| N3 | OH | TYR- 183 | 2.87 | 161.97 | H-Bond (Ligand Donor) |
| C21 | CB | TYR- 183 | 4.26 | 0 | Hydrophobic |
| C1 | CZ | TYR- 183 | 4.04 | 0 | Hydrophobic |
| F1 | CB | LEU- 217 | 3.95 | 0 | Hydrophobic |
| F2 | CB | ALA- 223 | 3.97 | 0 | Hydrophobic |
| C19 | CB | ALA- 226 | 3.71 | 0 | Hydrophobic |
| F2 | CG1 | VAL- 227 | 3.71 | 0 | Hydrophobic |
| F1 | CE | MET- 233 | 3.34 | 0 | Hydrophobic |
