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
2009-07-15
| Name: | Cytochrome P450 2B6 |
|---|---|
| ID: | CP2B6_HUMAN |
| AC: | P20813 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 1.14.13 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 17.630 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 19 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.270 | 1572.750 |
| % Hydrophobic | % Polar |
|---|---|
| 65.67 | 34.33 |
| According to VolSite | |
| HET Code: | CPZ |
|---|---|
| Formula: | C9H7ClN2 |
| Molecular weight: | 178.618 g/mol |
| DrugBank ID: | DB02974 |
| Buried Surface Area: | 67.3 % |
| Polar Surface area: | 28.68 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 23.7718 | 13.7867 | 25.9124 |
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 |
| CL | CG1 | ILE- 101 | 3.95 | 0 | Hydrophobic |
| C11 | CG2 | ILE- 114 | 4.14 | 0 | Hydrophobic |
| C9 | CE2 | PHE- 297 | 3.43 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 363 | 4.28 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 363 | 4.03 | 0 | Hydrophobic |
| C11 | CG2 | VAL- 367 | 3.69 | 0 | Hydrophobic |
| CL | CG2 | VAL- 477 | 4.34 | 0 | Hydrophobic |
| N3 | O | HOH- 497 | 2.86 | 133.15 | H-Bond (Ligand Donor) |
