sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.750 Å
X-ray
2011-05-26
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.460 | 7.580 | 7.580 | 0.120 | 7.700 | 2 |
| Name: | Aromatase |
|---|---|
| ID: | CP19A_HUMAN |
| AC: | P11511 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 1.14.14.14 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 55.198 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.523 | 1002.375 |
| % Hydrophobic | % Polar |
|---|---|
| 60.94 | 39.06 |
| According to VolSite | |
| HET Code: | ASD |
|---|---|
| Formula: | C19H26O2 |
| Molecular weight: | 286.409 g/mol |
| DrugBank ID: | DB01536 |
| Buried Surface Area: | 82.16 % |
| 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: | 0 |
| X | Y | Z |
|---|---|---|
| 85.7775 | 54.1479 | 46.0302 |
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 |
| C12 | CD | ARG- 115 | 4.29 | 0 | Hydrophobic |
| C1 | CG2 | ILE- 133 | 3.8 | 0 | Hydrophobic |
| C2 | CD1 | ILE- 133 | 3.96 | 0 | Hydrophobic |
| C11 | CG2 | ILE- 133 | 3.65 | 0 | Hydrophobic |
| C12 | CE1 | PHE- 134 | 4.04 | 0 | Hydrophobic |
| C14 | CE1 | PHE- 134 | 4.44 | 0 | Hydrophobic |
| C16 | CZ | PHE- 134 | 4.33 | 0 | Hydrophobic |
| C6 | CE1 | PHE- 221 | 4.34 | 0 | Hydrophobic |
| C1 | CH2 | TRP- 224 | 4.06 | 0 | Hydrophobic |
| C9 | CH2 | TRP- 224 | 4.06 | 0 | Hydrophobic |
| C2 | CB | ALA- 306 | 3.99 | 0 | Hydrophobic |
| O1 | OD2 | ASP- 309 | 2.71 | 165.89 | H-Bond (Protein Donor) |
| C6 | CG2 | THR- 310 | 3.63 | 0 | Hydrophobic |
| C19 | CG2 | THR- 310 | 3.79 | 0 | Hydrophobic |
| C15 | CG1 | VAL- 370 | 4.4 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 370 | 3.54 | 0 | Hydrophobic |
| C19 | CG2 | VAL- 370 | 4.15 | 0 | Hydrophobic |
| C6 | CG2 | VAL- 370 | 4.38 | 0 | Hydrophobic |
| C8 | CG1 | VAL- 370 | 4.11 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 372 | 3.89 | 0 | Hydrophobic |
| C18 | CG2 | VAL- 373 | 4.45 | 0 | Hydrophobic |
| C16 | CG | MET- 374 | 4.01 | 0 | Hydrophobic |
| O2 | N | MET- 374 | 2.81 | 164.91 | H-Bond (Protein Donor) |
| C7 | CD1 | LEU- 477 | 4.03 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 477 | 3.56 | 0 | Hydrophobic |
