sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.860 Å
X-ray
2014-08-08
| Name: | Cytochrome P450 family 17 polypeptide 2 |
|---|---|
| ID: | A7U483_DANRE |
| AC: | A7U483 |
| Organism: | Danio rerio |
| Reign: | Eukaryota |
| TaxID: | 7955 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 64.599 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.505 | 2045.250 |
| % Hydrophobic | % Polar |
|---|---|
| 60.73 | 39.27 |
| According to VolSite | |
| HET Code: | AER |
|---|---|
| Formula: | C24H31NO |
| Molecular weight: | 349.509 g/mol |
| DrugBank ID: | DB05812 |
| Buried Surface Area: | 66.64 % |
| 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 |
|---|---|---|
| 46.0364 | 4.39488 | 92.6919 |
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 | CD2 | LEU- 112 | 4.25 | 0 | Hydrophobic |
| C19 | CD2 | LEU- 112 | 4.2 | 0 | Hydrophobic |
| C15 | CB | ALA- 120 | 3.68 | 0 | Hydrophobic |
| C15 | CE2 | PHE- 121 | 4.22 | 0 | Hydrophobic |
| C18 | CZ | PHE- 121 | 3.98 | 0 | Hydrophobic |
| C7 | CE2 | PHE- 121 | 4.09 | 0 | Hydrophobic |
| O3 | OD1 | ASN- 209 | 2.66 | 166.45 | H-Bond (Ligand Donor) |
| C3 | CG2 | ILE- 212 | 4.13 | 0 | Hydrophobic |
| C2 | CG2 | VAL- 213 | 3.7 | 0 | Hydrophobic |
| C19 | CD1 | ILE- 216 | 4.28 | 0 | Hydrophobic |
| C7 | CG | GLU- 298 | 4.11 | 0 | Hydrophobic |
| C15 | CG | GLU- 298 | 4.05 | 0 | Hydrophobic |
| C14 | CB | ALA- 302 | 4.31 | 0 | Hydrophobic |
| C16 | CB | ALA- 302 | 4.01 | 0 | Hydrophobic |
| C11 | CB | GLU- 305 | 4.49 | 0 | Hydrophobic |
| C24 | CG2 | THR- 306 | 3.35 | 0 | Hydrophobic |
| C24 | CG2 | VAL- 366 | 4.09 | 0 | Hydrophobic |
| C17 | CD1 | ILE- 371 | 4.35 | 0 | Hydrophobic |
| C18 | CD1 | ILE- 371 | 4.41 | 0 | Hydrophobic |
| C11 | CG2 | VAL- 480 | 3.96 | 0 | Hydrophobic |
| C19 | CG1 | VAL- 480 | 4.25 | 0 | Hydrophobic |
| C24 | CG1 | VAL- 481 | 4.31 | 0 | Hydrophobic |
