sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2012-12-04
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.350 | 7.350 | 7.350 | 0.000 | 7.350 | 1 |
| Name: | Cytochrome P450 1A1 |
|---|---|
| ID: | CP1A1_HUMAN |
| AC: | P04798 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 1.14.14.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 100 % |
| B-Factor: | 79.050 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.654 | 901.125 |
| % Hydrophobic | % Polar |
|---|---|
| 65.92 | 34.08 |
| According to VolSite | |
| HET Code: | BHF |
|---|---|
| Formula: | C19H12O2 |
| Molecular weight: | 272.297 g/mol |
| DrugBank ID: | DB07453 |
| Buried Surface Area: | 72.11 % |
| 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 |
|---|---|---|
| -48.9926 | 126.132 | 11.868 |
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 |
| C16 | CG2 | ILE- 115 | 3.57 | 0 | Hydrophobic |
| C15 | CB | SER- 116 | 4.28 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 224 | 3.75 | 0 | Aromatic Face/Face |
| C11 | CB | PHE- 224 | 4.34 | 0 | Hydrophobic |
| C12 | CB | PHE- 258 | 4.3 | 0 | Hydrophobic |
| C14 | CB | PHE- 258 | 4.12 | 0 | Hydrophobic |
| C15 | CG | LEU- 312 | 3.39 | 0 | Hydrophobic |
| C2 | CB | ALA- 317 | 3.78 | 0 | Hydrophobic |
| C5 | CG2 | THR- 321 | 4.02 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 386 | 4.15 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 496 | 4.11 | 0 | Hydrophobic |
