sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.450 Å
X-ray
2014-09-11
| Name: | Aldo-keto reductase family 1 member B10 |
|---|---|
| ID: | AK1BA_HUMAN |
| AC: | O60218 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 1.1.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| X | 100 % |
| B-Factor: | 17.213 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.972 | 523.125 |
| % Hydrophobic | % Polar |
|---|---|
| 60.65 | 39.35 |
| According to VolSite | |
| HET Code: | SUZ |
|---|---|
| Formula: | C20H16FO3S |
| Molecular weight: | 355.403 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.89 % |
| Polar Surface area: | 76.41 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 0.34092 | 25.9681 | -4.52484 |
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 |
| C11 | CD2 | TRP- 21 | 3.52 | 0 | Hydrophobic |
| C16 | CG2 | VAL- 48 | 3.92 | 0 | Hydrophobic |
| C15 | CG1 | VAL- 48 | 3.63 | 0 | Hydrophobic |
| F | CD1 | TYR- 49 | 3.54 | 0 | Hydrophobic |
| O3 | OH | TYR- 49 | 3.34 | 155.49 | H-Bond (Protein Donor) |
| O3 | NE2 | HIS- 111 | 2.75 | 143.81 | H-Bond (Protein Donor) |
| C9 | CZ2 | TRP- 112 | 4.18 | 0 | Hydrophobic |
| C20 | CD1 | PHE- 123 | 3.22 | 0 | Hydrophobic |
| C16 | CZ | PHE- 123 | 3.27 | 0 | Hydrophobic |
| C1 | CD | ARG- 125 | 3.81 | 0 | Hydrophobic |
| C9 | CH2 | TRP- 220 | 3.65 | 0 | Hydrophobic |
| C9 | SG | CYS- 299 | 3.58 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 301 | 3.36 | 0 | Hydrophobic |
| C1 | CB | GLN- 303 | 4.4 | 0 | Hydrophobic |
| C11 | C5N | NAP- 401 | 3.37 | 0 | Hydrophobic |
