sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2013-06-18
| 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 |
|---|---|
| B | 100 % |
| B-Factor: | 48.535 |
|---|---|
| Number of residues: | 21 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.418 | 2079.000 |
| % Hydrophobic | % Polar |
|---|---|
| 43.99 | 56.01 |
| According to VolSite | |
| HET Code: | 198 |
|---|---|
| Formula: | C18H14F4N2O4S |
| Molecular weight: | 430.373 g/mol |
| DrugBank ID: | DB02932 |
| Buried Surface Area: | 56.99 % |
| Polar Surface area: | 115.64 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -17.5432 | -8.21524 | 39.0154 |
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 |
| C5 | CG | LEU- 115 | 3.73 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 115 | 4.26 | 0 | Hydrophobic |
| C5 | CB | ARG- 117 | 4.36 | 0 | Hydrophobic |
| C4 | CG | ARG- 117 | 4.2 | 0 | Hydrophobic |
| F7C | CG | ARG- 117 | 4.07 | 0 | Hydrophobic |
| C6 | CG | PRO- 118 | 4.22 | 0 | Hydrophobic |
| C12 | CG | PRO- 118 | 3.46 | 0 | Hydrophobic |
| C12 | CG1 | VAL- 122 | 4.32 | 0 | Hydrophobic |
| C7 | CE | MET- 123 | 3.39 | 0 | Hydrophobic |
| C3 | CE | MET- 123 | 3.66 | 0 | Hydrophobic |
| C13 | CB | ALA- 126 | 3.76 | 0 | Hydrophobic |
| C13 | CE1 | PHE- 134 | 4.21 | 0 | Hydrophobic |
| F7A | CZ | PHE- 134 | 4.1 | 0 | Hydrophobic |
| O15 | NZ | LYS- 137 | 3.13 | 171.08 | H-Bond (Protein Donor) |
| C16 | CB | LYS- 137 | 3.65 | 0 | Hydrophobic |
| F18 | CB | TYR- 138 | 4.45 | 0 | Hydrophobic |
| C19 | CB | TYR- 138 | 4.42 | 0 | Hydrophobic |
| F7B | CD1 | TYR- 138 | 4.06 | 0 | Hydrophobic |
| F18 | CG | GLU- 141 | 3.52 | 0 | Hydrophobic |
| F7B | CE2 | TYR- 161 | 3.76 | 0 | Hydrophobic |
| F7A | CZ | PHE- 165 | 3.81 | 0 | Hydrophobic |
| F7C | CD1 | LEU- 182 | 3.79 | 0 | Hydrophobic |
