sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.650 Å
X-ray
2013-11-13
| Name: | Steroid 17-alpha-hydroxylase/17,20 lyase |
|---|---|
| ID: | CP17A_HUMAN |
| AC: | P05093 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 51.568 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.875 | 1144.125 |
| % Hydrophobic | % Polar |
|---|---|
| 63.72 | 36.28 |
| According to VolSite | |
| HET Code: | AER |
|---|---|
| Formula: | C24H31NO |
| Molecular weight: | 349.509 g/mol |
| DrugBank ID: | DB05812 |
| Buried Surface Area: | 74.19 % |
| Polar Surface area: | 33.12 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| -29.4647 | -3.10162 | -35.808 |
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 |
| C4 | CD1 | LEU- 105 | 3.78 | 0 | Hydrophobic |
| C19 | CD2 | LEU- 105 | 3.83 | 0 | Hydrophobic |
| C15 | CB | ALA- 113 | 3.69 | 0 | Hydrophobic |
| C15 | CE2 | PHE- 114 | 4.35 | 0 | Hydrophobic |
| C18 | CZ | PHE- 114 | 3.74 | 0 | Hydrophobic |
| C2 | CB | ASN- 202 | 4.29 | 0 | Hydrophobic |
| O3 | OD1 | ASN- 202 | 2.73 | 153.01 | H-Bond (Ligand Donor) |
| C2 | CG2 | ILE- 205 | 4.48 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 205 | 4.45 | 0 | Hydrophobic |
| C4 | CG2 | ILE- 205 | 4.3 | 0 | Hydrophobic |
| C19 | CG2 | ILE- 205 | 4.29 | 0 | Hydrophobic |
| C19 | CG1 | ILE- 206 | 4.44 | 0 | Hydrophobic |
| C2 | CG1 | ILE- 206 | 4.01 | 0 | Hydrophobic |
| C19 | CD2 | LEU- 209 | 4.46 | 0 | Hydrophobic |
| C20 | CB | ALA- 302 | 4.07 | 0 | Hydrophobic |
| C14 | CB | ALA- 302 | 3.82 | 0 | Hydrophobic |
| C1 | CG | GLU- 305 | 3.98 | 0 | Hydrophobic |
| C12 | CG2 | THR- 306 | 4.49 | 0 | Hydrophobic |
| C24 | CG2 | THR- 306 | 3.29 | 0 | Hydrophobic |
| C24 | CG1 | VAL- 366 | 3.43 | 0 | Hydrophobic |
| C11 | CG1 | VAL- 482 | 4.44 | 0 | Hydrophobic |
| C18 | CG2 | VAL- 482 | 3.6 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 483 | 4.02 | 0 | Hydrophobic |
| C25 | CG2 | VAL- 483 | 3.87 | 0 | Hydrophobic |
