sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.970 Å
X-ray
2012-09-20
| Name: | Aldo-keto reductase family 1 member C3 |
|---|---|
| ID: | AK1C3_HUMAN |
| AC: | P42330 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 15.183 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 5 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.254 | 610.875 |
| % Hydrophobic | % Polar |
|---|---|
| 66.85 | 33.15 |
| According to VolSite | |
| HET Code: | 10H |
|---|---|
| Formula: | C16H20N2O3S |
| Molecular weight: | 320.407 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 73.51 % |
| Polar Surface area: | 66.07 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -3.28768 | 6.13918 | 15.2164 |
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 |
| CAK | CZ | TYR- 24 | 3.5 | 0 | Hydrophobic |
| CAF | CD2 | LEU- 54 | 4.08 | 0 | Hydrophobic |
| CAE | CD2 | LEU- 54 | 3.87 | 0 | Hydrophobic |
| CAK | CD2 | LEU- 54 | 4.22 | 0 | Hydrophobic |
| CAL | CE1 | TYR- 55 | 4.36 | 0 | Hydrophobic |
| OAC | OG | SER- 118 | 2.63 | 131.82 | H-Bond (Protein Donor) |
| CAM | SD | MET- 120 | 4.27 | 0 | Hydrophobic |
| CAJ | SD | MET- 120 | 4.26 | 0 | Hydrophobic |
| CAO | CB | ASN- 167 | 3.88 | 0 | Hydrophobic |
| CAK | CH2 | TRP- 227 | 3.23 | 0 | Hydrophobic |
| CAA | CD1 | PHE- 306 | 3.63 | 0 | Hydrophobic |
| CAA | CE2 | PHE- 311 | 3.46 | 0 | Hydrophobic |
| CAS | CD2 | PHE- 311 | 3.42 | 0 | Hydrophobic |
| CAM | CE1 | TYR- 317 | 3.8 | 0 | Hydrophobic |
| CAJ | CG | PRO- 318 | 3.78 | 0 | Hydrophobic |
| CAI | CE2 | TYR- 319 | 3.53 | 0 | Hydrophobic |
