sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2011-07-25
| Name: | Cytochrome P450 2A6 |
|---|---|
| ID: | CP2A6_HUMAN |
| AC: | P11509 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 1.14.13 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 100 % |
| B-Factor: | 22.646 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.516 | 1022.625 |
| % Hydrophobic | % Polar |
|---|---|
| 57.76 | 42.24 |
| According to VolSite | |
| HET Code: | 9PL |
|---|---|
| Formula: | C11H16N2O2 |
| Molecular weight: | 208.257 g/mol |
| DrugBank ID: | DB01085 |
| Buried Surface Area: | 80.96 % |
| Polar Surface area: | 44.12 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -12.7374 | -8.48433 | -4.08973 |
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 |
| C9 | CD1 | PHE- 107 | 4.05 | 0 | Hydrophobic |
| C14 | CE2 | PHE- 107 | 3.54 | 0 | Hydrophobic |
| C9 | CG1 | VAL- 117 | 3.79 | 0 | Hydrophobic |
| C9 | CE1 | PHE- 118 | 3.59 | 0 | Hydrophobic |
| C6 | CE1 | PHE- 209 | 3.47 | 0 | Hydrophobic |
| O15 | ND2 | ASN- 297 | 2.98 | 138.65 | H-Bond (Protein Donor) |
| C13 | CG | PHE- 300 | 3.73 | 0 | Hydrophobic |
| C14 | CD2 | PHE- 300 | 3.52 | 0 | Hydrophobic |
| C12 | CB | ALA- 301 | 3.93 | 0 | Hydrophobic |
| C6 | CG2 | THR- 305 | 4.03 | 0 | Hydrophobic |
| C6 | CD1 | ILE- 366 | 3.65 | 0 | Hydrophobic |
| C6 | CE2 | PHE- 480 | 4.06 | 0 | Hydrophobic |
| C7 | CZ | PHE- 480 | 3.37 | 0 | Hydrophobic |
