sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.250 Å
X-ray
2005-05-30
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.300 | 7.300 | 7.300 | 0.000 | 7.300 | 1 |
| 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: | 13.825 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.929 | 455.625 |
| % Hydrophobic | % Polar |
|---|---|
| 63.70 | 36.30 |
| According to VolSite | |
| HET Code: | TOL |
|---|---|
| Formula: | C16H13F3NO3S |
| Molecular weight: | 356.340 g/mol |
| DrugBank ID: | DB02383 |
| Buried Surface Area: | 73.21 % |
| Polar Surface area: | 84.69 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -24.5262 | 23.9268 | 11.1381 |
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 |
| C14 | CH2 | TRP- 21 | 3.72 | 0 | Hydrophobic |
| C15 | CE2 | TRP- 21 | 3.41 | 0 | Hydrophobic |
| C15 | CE1 | TYR- 49 | 4.12 | 0 | Hydrophobic |
| O2 | OH | TYR- 49 | 2.63 | 161.72 | H-Bond (Protein Donor) |
| O2 | NE2 | HIS- 111 | 2.68 | 149.27 | H-Bond (Protein Donor) |
| C4 | CD2 | TRP- 112 | 3.77 | 0 | Hydrophobic |
| O3 | NE1 | TRP- 112 | 2.81 | 161.39 | H-Bond (Protein Donor) |
| C4 | CG | GLN- 114 | 4.26 | 0 | Hydrophobic |
| F2 | CZ | PHE- 116 | 4.1 | 0 | Hydrophobic |
| C4 | CZ | PHE- 116 | 3.48 | 0 | Hydrophobic |
| C1 | CE1 | PHE- 123 | 4.47 | 0 | Hydrophobic |
| F1 | CD1 | PHE- 123 | 3.58 | 0 | Hydrophobic |
| C14 | CH2 | TRP- 220 | 4.04 | 0 | Hydrophobic |
| C14 | SG | CYS- 299 | 3.87 | 0 | Hydrophobic |
| C4 | CG2 | VAL- 301 | 4.34 | 0 | Hydrophobic |
| F3 | CB | VAL- 301 | 3.68 | 0 | Hydrophobic |
| C3 | CG1 | VAL- 301 | 3.53 | 0 | Hydrophobic |
| F3 | CG | GLN- 303 | 3.2 | 0 | Hydrophobic |
| F2 | CB | SER- 304 | 3.7 | 0 | Hydrophobic |
| C4 | CB | SER- 304 | 4.25 | 0 | Hydrophobic |
| C15 | C4N | NAP- 350 | 3.79 | 0 | Hydrophobic |
