sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2003-10-30
| Name: | Cytochrome P450 2C9 |
|---|---|
| ID: | CP2C9_HUMAN |
| AC: | P11712 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 35.212 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.489 | 675.000 |
| % Hydrophobic | % Polar |
|---|---|
| 64.50 | 35.50 |
| According to VolSite | |
| HET Code: | FLP |
|---|---|
| Formula: | C15H12FO2 |
| Molecular weight: | 243.253 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 67.3 % |
| Polar Surface area: | 40.12 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 8.63639 | 33.1419 | -1.90294 |
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 |
| O1 | CZ | ARG- 108 | 3.27 | 0 | Ionic (Protein Cationic) |
| O1 | NH2 | ARG- 108 | 2.96 | 138.14 | H-Bond (Protein Donor) |
| O1 | NE | ARG- 108 | 2.69 | 158.41 | H-Bond (Protein Donor) |
| C7 | CG2 | VAL- 113 | 4.02 | 0 | Hydrophobic |
| C1 | CG2 | VAL- 113 | 3.72 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 201 | 4.12 | 0 | Hydrophobic |
| O | ND2 | ASN- 204 | 3.22 | 172.78 | H-Bond (Protein Donor) |
| F | CD1 | ILE- 205 | 3.57 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 208 | 3.98 | 0 | Hydrophobic |
| F | CD1 | LEU- 208 | 4.03 | 0 | Hydrophobic |
| C13 | CE | MET- 240 | 3.67 | 0 | Hydrophobic |
| C12 | CG1 | VAL- 292 | 3.85 | 0 | Hydrophobic |
| C7 | CB | ALA- 297 | 3.82 | 0 | Hydrophobic |
| C1 | CB | ALA- 297 | 3.49 | 0 | Hydrophobic |
| C4 | CG2 | THR- 301 | 3.83 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 362 | 4.35 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 366 | 4.08 | 0 | Hydrophobic |
| C | CD1 | LEU- 366 | 3.76 | 0 | Hydrophobic |
