sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.950 Å
X-ray
2011-03-21
| 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: | 22.271 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.265 | 533.250 |
| % Hydrophobic | % Polar |
|---|---|
| 71.52 | 28.48 |
| According to VolSite | |
| HET Code: | JMS |
|---|---|
| Formula: | C14H10Cl2NO2 |
| Molecular weight: | 295.141 g/mol |
| DrugBank ID: | DB00939 |
| Buried Surface Area: | 74.18 % |
| Polar Surface area: | 52.16 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -1.86289 | -5.71111 | -13.9498 |
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 |
| CL2 | CD2 | LEU- 54 | 3.99 | 0 | Hydrophobic |
| C1 | CD2 | LEU- 54 | 4.05 | 0 | Hydrophobic |
| CL2 | CZ3 | TRP- 86 | 3.34 | 0 | Hydrophobic |
| OH | NE2 | HIS- 117 | 2.8 | 147.9 | H-Bond (Protein Donor) |
| C5B | CB | SER- 118 | 3.93 | 0 | Hydrophobic |
| CL2 | CB | SER- 118 | 4.39 | 0 | Hydrophobic |
| C4B | CE | MET- 120 | 3.63 | 0 | Hydrophobic |
| CL1 | CZ | TYR- 216 | 3.95 | 0 | Hydrophobic |
| C4 | CH2 | TRP- 227 | 3.5 | 0 | Hydrophobic |
| CL1 | CD2 | PHE- 306 | 3.49 | 0 | Hydrophobic |
| C7B | CB | PHE- 306 | 4.19 | 0 | Hydrophobic |
| C7B | CE2 | PHE- 311 | 3.85 | 0 | Hydrophobic |
| N | O7N | NAP- 700 | 2.85 | 133.6 | H-Bond (Ligand Donor) |
| CL1 | C4N | NAP- 700 | 3.71 | 0 | Hydrophobic |
