sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2003-03-05
| 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: | 60.582 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.910 | 1636.875 |
| % Hydrophobic | % Polar |
|---|---|
| 55.26 | 44.74 |
| According to VolSite | |
| HET Code: | T44 |
|---|---|
| Formula: | C15H10I4NO4 |
| Molecular weight: | 775.862 g/mol |
| DrugBank ID: | DB00451 |
| Buried Surface Area: | 50.05 % |
| Polar Surface area: | 100.06 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 2 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -7.45121 | -0.638417 | 14.1498 |
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 |
| O4' | OH | TYR- 150 | 3.01 | 152.42 | H-Bond (Protein Donor) |
| I5' | CE2 | TYR- 150 | 3.65 | 0 | Hydrophobic |
| O9 | NZ | LYS- 195 | 3.42 | 159.79 | H-Bond (Protein Donor) |
| O9 | NZ | LYS- 195 | 3.42 | 0 | Ionic (Protein Cationic) |
| O10 | NZ | LYS- 199 | 2.97 | 171.32 | H-Bond (Protein Donor) |
| O10 | NZ | LYS- 199 | 2.97 | 0 | Ionic (Protein Cationic) |
| I3 | CZ3 | TRP- 214 | 4.11 | 0 | Hydrophobic |
| I3 | CB | ALA- 215 | 4.41 | 0 | Hydrophobic |
| C1 | CB | PRO- 218 | 3.22 | 0 | Hydrophobic |
| I5 | CD2 | LEU- 219 | 4.21 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 219 | 3.61 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 238 | 4.38 | 0 | Hydrophobic |
| C1' | CD2 | LEU- 238 | 3.81 | 0 | Hydrophobic |
| I3 | CD2 | LEU- 238 | 3.66 | 0 | Hydrophobic |
| C2' | CD1 | LEU- 238 | 3.67 | 0 | Hydrophobic |
| O4' | NE | ARG- 257 | 3.23 | 121.08 | H-Bond (Protein Donor) |
| O4' | NH2 | ARG- 257 | 3.05 | 123.48 | H-Bond (Protein Donor) |
| C4' | CB | ALA- 291 | 3.86 | 0 | Hydrophobic |
| I5 | CG2 | VAL- 293 | 4.27 | 0 | Hydrophobic |
