sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.700 Å
X-ray
2010-11-15
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.800 | 7.800 | 7.800 | 0.000 | 7.800 | 1 |
| Name: | Cytochrome P450 1B1 |
|---|---|
| ID: | CP1B1_HUMAN |
| AC: | Q16678 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 34.764 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 2.013 | 840.375 |
| % Hydrophobic | % Polar |
|---|---|
| 69.88 | 30.12 |
| According to VolSite | |
| HET Code: | BHF |
|---|---|
| Formula: | C19H12O2 |
| Molecular weight: | 272.297 g/mol |
| DrugBank ID: | DB07453 |
| Buried Surface Area: | 74.52 % |
| Polar Surface area: | 26.3 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| -18.3446 | 21.5018 | -19.8181 |
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 |
| C11 | CG1 | VAL- 126 | 4.19 | 0 | Hydrophobic |
| C16 | CB | ASN- 228 | 4.13 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 231 | 3.77 | 0 | Aromatic Face/Face |
| DuAr | DuAr | PHE- 231 | 3.82 | 0 | Aromatic Face/Face |
| C16 | CB | PHE- 231 | 3.51 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 264 | 3.68 | 0 | Hydrophobic |
| C1 | CB | ALA- 330 | 3.54 | 0 | Hydrophobic |
| C17 | CB | ASP- 333 | 3.92 | 0 | Hydrophobic |
| C5 | CG2 | THR- 334 | 3.41 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 399 | 3.96 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 509 | 3.77 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 509 | 3.62 | 0 | Hydrophobic |
