sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2007-05-15
| Name: | Cytochrome P450 3A4 |
|---|---|
| ID: | CP3A4_HUMAN |
| AC: | P08684 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| D | 100 % |
| B-Factor: | 34.743 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.139 | 1083.375 |
| % Hydrophobic | % Polar |
|---|---|
| 57.94 | 42.06 |
| According to VolSite | |
| HET Code: | KLN |
|---|---|
| Formula: | C26H28Cl2N4O4 |
| Molecular weight: | 531.431 g/mol |
| DrugBank ID: | DB05667 |
| Buried Surface Area: | 25.74 % |
| Polar Surface area: | 69.06 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 0 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 41.4213 | -35.0968 | 35.524 |
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 |
| C6 | CZ | PHE- 57 | 3.83 | 0 | Hydrophobic |
| C21 | CZ | PHE- 108 | 3.85 | 0 | Hydrophobic |
| O4 | OG | SER- 119 | 2.53 | 150.12 | H-Bond (Protein Donor) |
| C21 | CD1 | LEU- 211 | 4.16 | 0 | Hydrophobic |
| C5 | CE1 | PHE- 213 | 4.21 | 0 | Hydrophobic |
| C6 | CE1 | PHE- 213 | 3.84 | 0 | Hydrophobic |
| C26 | CZ | PHE- 241 | 4.03 | 0 | Hydrophobic |
| C26 | CD1 | ILE- 301 | 3.76 | 0 | Hydrophobic |
