sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2011-11-18
| Name: | HLA class I histocompatibility antigen, B-57 alpha chain |
|---|---|
| ID: | 1B57_HUMAN |
| AC: | P18465 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 100 % |
| B-Factor: | 26.302 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.842 | 813.375 |
| % Hydrophobic | % Polar |
|---|---|
| 45.64 | 54.36 |
| According to VolSite | |
| HET Code: | 1KX |
|---|---|
| Formula: | C14H18N6O |
| Molecular weight: | 286.332 g/mol |
| DrugBank ID: | DB01048 |
| Buried Surface Area: | 58.03 % |
| Polar Surface area: | 101.88 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 50.7488 | 9.84252 | 50.7651 |
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 |
| C08 | CE1 | TYR- 9 | 3.67 | 0 | Hydrophobic |
| O | OH | TYR- 74 | 2.8 | 170.35 | H-Bond (Protein Donor) |
| C | CG2 | ILE- 95 | 3.69 | 0 | Hydrophobic |
| C13 | CD1 | ILE- 95 | 3.65 | 0 | Hydrophobic |
| C09 | CG1 | VAL- 97 | 3.81 | 0 | Hydrophobic |
| C08 | CE2 | TYR- 99 | 3.42 | 0 | Hydrophobic |
| C07 | CD2 | TYR- 99 | 3.71 | 0 | Hydrophobic |
| N01 | OD2 | ASP- 114 | 2.85 | 151.24 | H-Bond (Ligand Donor) |
| N04 | OG | SER- 116 | 2.82 | 144.72 | H-Bond (Protein Donor) |
| N05 | OG | SER- 116 | 3.17 | 125.05 | H-Bond (Ligand Donor) |
| C | CB | SER- 116 | 3.55 | 0 | Hydrophobic |
| C12 | CD2 | TYR- 123 | 3.65 | 0 | Hydrophobic |
| N05 | O | ILE- 124 | 2.89 | 138.78 | H-Bond (Ligand Donor) |
| C05 | CD2 | LEU- 156 | 4.43 | 0 | Hydrophobic |
