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
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: | 49.488 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.251 | 681.750 |
| % Hydrophobic | % Polar |
|---|---|
| 47.52 | 52.48 |
| According to VolSite | |
| HET Code: | T44 |
|---|---|
| Formula: | C15H10I4NO4 |
| Molecular weight: | 775.862 g/mol |
| DrugBank ID: | DB00451 |
| Buried Surface Area: | 55.2 % |
| 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 |
|---|---|---|
| 21.0176 | 11.5214 | 26.485 |
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 |
| C6' | CB | ASP- 187 | 4.4 | 0 | Hydrophobic |
| I5' | CB | ASP- 187 | 3.82 | 0 | Hydrophobic |
| I5' | CB | GLU- 188 | 4.35 | 0 | Hydrophobic |
| I3 | CB | LYS- 190 | 3.78 | 0 | Hydrophobic |
| I3 | CB | ALA- 191 | 4.3 | 0 | Hydrophobic |
| I3' | CB | ALA- 191 | 4.43 | 0 | Hydrophobic |
| C3' | CB | ALA- 191 | 3.49 | 0 | Hydrophobic |
| N8 | OD1 | ASN- 429 | 3.03 | 157.67 | H-Bond (Ligand Donor) |
| I5 | CB | ASN- 429 | 3.84 | 0 | Hydrophobic |
| C5 | CB | ASN- 429 | 4.13 | 0 | Hydrophobic |
| I5 | CB | LYS- 432 | 3.68 | 0 | Hydrophobic |
| C6 | CD | LYS- 432 | 3.56 | 0 | Hydrophobic |
| I5 | CG2 | VAL- 433 | 3.93 | 0 | Hydrophobic |
| I3' | CD2 | TYR- 452 | 3.64 | 0 | Hydrophobic |
| I5 | CD1 | TYR- 452 | 4.36 | 0 | Hydrophobic |
| C2' | CG2 | VAL- 455 | 3.53 | 0 | Hydrophobic |
