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
2010-05-13
| Name: | Beta-2-microglobulin |
|---|---|
| ID: | B2MG_HUMAN |
| AC: | P61769 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 58 % |
| C | 42 % |
| B-Factor: | 85.591 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.225 | 921.375 |
| % Hydrophobic | % Polar |
|---|---|
| 43.96 | 56.04 |
| According to VolSite | |
| HET Code: | TFX |
|---|---|
| Formula: | C17H19N2S |
| Molecular weight: | 283.411 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.41 % |
| Polar Surface area: | 35.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -26.3442 | -10.363 | -9.32665 |
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 |
| S1 | CB | GLN- 8 | 3.81 | 0 | Hydrophobic |
| C4 | CB | GLN- 8 | 3.87 | 0 | Hydrophobic |
| C5 | CB | GLN- 8 | 3.94 | 0 | Hydrophobic |
| C4 | CB | GLN- 8 | 3.88 | 0 | Hydrophobic |
| S1 | CE1 | TYR- 10 | 3.76 | 0 | Hydrophobic |
| S1 | CD1 | TYR- 10 | 3.93 | 0 | Hydrophobic |
| C4 | CB | TYR- 10 | 4.42 | 0 | Hydrophobic |
| C5 | CB | TYR- 10 | 4.05 | 0 | Hydrophobic |
| C7 | CB | TYR- 10 | 3.66 | 0 | Hydrophobic |
| C18 | CE2 | TYR- 10 | 4.15 | 0 | Hydrophobic |
| C14 | CZ | TYR- 10 | 3.39 | 0 | Hydrophobic |
| DuAr | DuAr | TYR- 10 | 3.91 | 0 | Aromatic Face/Face |
| C14 | CB | TYR- 26 | 4.42 | 0 | Hydrophobic |
| C18 | CD1 | TYR- 26 | 3.29 | 0 | Hydrophobic |
| C10 | CB | TYR- 26 | 3.97 | 0 | Hydrophobic |
| C11 | CG | TYR- 26 | 3.18 | 0 | Hydrophobic |
| C16 | CB | MET- 99 | 3.8 | 0 | Hydrophobic |
