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
2010-02-17
| Name: | Serum albumin |
|---|---|
| ID: | ALBU_HUMAN |
| AC: | P02768 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 39.399 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.478 | 2001.375 |
| % Hydrophobic | % Polar |
|---|---|
| 49.07 | 50.93 |
| According to VolSite | |
| HET Code: | IQX |
|---|---|
| Formula: | C16H16FN5O3S3 |
| Molecular weight: | 441.523 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 47.09 % |
| Polar Surface area: | 178.8 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -13.1069 | -10.3121 | 8.83539 |
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 |
| S11 | CD1 | LEU- 115 | 3.65 | 0 | Hydrophobic |
| C26 | CD2 | LEU- 115 | 3.52 | 0 | Hydrophobic |
| C4 | CB | ARG- 117 | 4.23 | 0 | Hydrophobic |
| C4 | CE | MET- 123 | 4.31 | 0 | Hydrophobic |
| C5 | CE | MET- 123 | 4.4 | 0 | Hydrophobic |
| F28 | CE | MET- 123 | 3.93 | 0 | Hydrophobic |
| C12 | CG | LYS- 137 | 4.42 | 0 | Hydrophobic |
| C27 | CE1 | TYR- 138 | 3.62 | 0 | Hydrophobic |
| C12 | CG | GLU- 141 | 3.84 | 0 | Hydrophobic |
| C27 | CD1 | ILE- 142 | 3.67 | 0 | Hydrophobic |
| N1 | OH | TYR- 161 | 2.52 | 140.82 | H-Bond (Protein Donor) |
| F28 | CE1 | TYR- 161 | 3.22 | 0 | Hydrophobic |
| F28 | CZ | PHE- 165 | 4.5 | 0 | Hydrophobic |
| F28 | CD2 | LEU- 182 | 3.34 | 0 | Hydrophobic |
| S23 | CB | ARG- 186 | 3.79 | 0 | Hydrophobic |
| C26 | CG | ARG- 186 | 3.94 | 0 | Hydrophobic |
