sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.640 Å
X-ray
2015-02-16
| Name: | Steroid 21-hydroxylase |
|---|---|
| ID: | CP21A_HUMAN |
| AC: | P08686 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 100 % |
| B-Factor: | 35.288 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.879 | 985.500 |
| % Hydrophobic | % Polar |
|---|---|
| 65.75 | 34.25 |
| According to VolSite | |
| HET Code: | STR |
|---|---|
| Formula: | C21H30O2 |
| Molecular weight: | 314.462 g/mol |
| DrugBank ID: | DB00396 |
| Buried Surface Area: | 75.32 % |
| Polar Surface area: | 34.14 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| -65.5413 | 12.0948 | 30.8605 |
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 |
| C2 | CG1 | VAL- 101 | 3.72 | 0 | Hydrophobic |
| C7 | CB | SER- 109 | 4.48 | 0 | Hydrophobic |
| C15 | CB | SER- 109 | 3.79 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 110 | 3.88 | 0 | Hydrophobic |
| C2 | CG1 | VAL- 198 | 3.7 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 199 | 3.76 | 0 | Hydrophobic |
| C2 | CB | TRP- 202 | 3.75 | 0 | Hydrophobic |
| C11 | CE3 | TRP- 202 | 3.77 | 0 | Hydrophobic |
| C19 | CE2 | TRP- 202 | 3.57 | 0 | Hydrophobic |
| C1 | CD2 | TRP- 202 | 3.85 | 0 | Hydrophobic |
| O3 | NH1 | ARG- 234 | 2.59 | 126.38 | H-Bond (Protein Donor) |
| C6 | CG1 | VAL- 287 | 4.45 | 0 | Hydrophobic |
| C7 | CB | ASP- 288 | 4.49 | 0 | Hydrophobic |
| C1 | CG2 | ILE- 291 | 4.3 | 0 | Hydrophobic |
| C12 | CG2 | ILE- 291 | 4.36 | 0 | Hydrophobic |
| C9 | CG2 | ILE- 291 | 3.84 | 0 | Hydrophobic |
| C21 | CG2 | THR- 296 | 4.45 | 0 | Hydrophobic |
| C21 | CG2 | VAL- 360 | 3.71 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 364 | 3.82 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 364 | 3.69 | 0 | Hydrophobic |
