sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.250 Å
X-ray
2011-09-01
| Name: | Cytochrome P450 2B4 |
|---|---|
| ID: | CP2B4_RABIT |
| AC: | P00178 |
| Organism: | Oryctolagus cuniculus |
| Reign: | Eukaryota |
| TaxID: | 9986 |
| EC Number: | 1.14.14.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 62.174 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.720 | 1825.875 |
| % Hydrophobic | % Polar |
|---|---|
| 55.27 | 44.73 |
| According to VolSite | |
| HET Code: | 06X |
|---|---|
| Formula: | C20H26ClN2O5 |
| Molecular weight: | 409.884 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 54.93 % |
| Polar Surface area: | 101.5 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 10 |
| X | Y | Z |
|---|---|---|
| 26.4496 | 0.487714 | 1.40357 |
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 |
| CAA | CD2 | LEU- 43 | 4.31 | 0 | Hydrophobic |
| CAA | CD1 | LEU- 51 | 4.23 | 0 | Hydrophobic |
| CLAG | CD1 | LEU- 51 | 3.85 | 0 | Hydrophobic |
| CAN | CB | LEU- 70 | 4.45 | 0 | Hydrophobic |
| CAB | CG2 | ILE- 101 | 4.14 | 0 | Hydrophobic |
| CAC | CG2 | ILE- 101 | 3.72 | 0 | Hydrophobic |
| CAB | CG2 | ILE- 209 | 3.8 | 0 | Hydrophobic |
| CAH | CG | GLN- 215 | 3.63 | 0 | Hydrophobic |
| CAL | CB | GLN- 215 | 4.48 | 0 | Hydrophobic |
| CAI | CG | GLN- 215 | 3.45 | 0 | Hydrophobic |
| CAB | CG | GLU- 218 | 4 | 0 | Hydrophobic |
| CAC | CG | GLU- 218 | 3.52 | 0 | Hydrophobic |
| CAO | CD2 | LEU- 219 | 4.29 | 0 | Hydrophobic |
| CLAG | CD2 | PHE- 365 | 3.48 | 0 | Hydrophobic |
| NAD | OE2 | GLU- 387 | 3.96 | 0 | Ionic (Ligand Cationic) |
| CBA | CG1 | VAL- 477 | 3.69 | 0 | Hydrophobic |
