sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.750 Å
X-ray
2016-07-15
| 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: | 23.610 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.960 | 472.500 |
| % Hydrophobic | % Polar |
|---|---|
| 67.86 | 32.14 |
| According to VolSite | |
| HET Code: | 388 |
|---|---|
| Formula: | C16H11BrClFNO4 |
| Molecular weight: | 415.618 g/mol |
| DrugBank ID: | DB07028 |
| Buried Surface Area: | 65.84 % |
| Polar Surface area: | 78.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -18.0354 | 35.9802 | 4.55004 |
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 |
| C21 | CE2 | TRP- 21 | 3.52 | 0 | Hydrophobic |
| CL1 | CG1 | VAL- 48 | 4.35 | 0 | Hydrophobic |
| C14 | CG1 | VAL- 48 | 4.31 | 0 | Hydrophobic |
| C10 | CG2 | VAL- 48 | 4.08 | 0 | Hydrophobic |
| CL1 | CD1 | TYR- 49 | 3.66 | 0 | Hydrophobic |
| F9 | CH2 | TRP- 80 | 3.68 | 0 | Hydrophobic |
| O23 | NE2 | HIS- 111 | 2.8 | 142.38 | H-Bond (Protein Donor) |
| F9 | CE2 | PHE- 116 | 4.44 | 0 | Hydrophobic |
| C9 | CE1 | PHE- 123 | 3.42 | 0 | Hydrophobic |
| C5 | CB | PHE- 123 | 3.96 | 0 | Hydrophobic |
| C4 | CD | ARG- 125 | 3.91 | 0 | Hydrophobic |
| BR8 | CG | ARG- 125 | 3.47 | 0 | Hydrophobic |
| BR8 | CB | ALA- 131 | 3.69 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 301 | 3.65 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 301 | 3.39 | 0 | Hydrophobic |
| C21 | C4N | NAP- 401 | 3.65 | 0 | Hydrophobic |
