sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.940 Å
X-ray
2013-09-06
| Name: | Cryptochrome-2 |
|---|---|
| ID: | CRY2_MOUSE |
| AC: | Q9R194 |
| Organism: | Mus musculus |
| Reign: | Eukaryota |
| TaxID: | 10090 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 100 % |
| B-Factor: | 21.673 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.266 | 1407.375 |
| % Hydrophobic | % Polar |
|---|---|
| 47.96 | 52.04 |
| According to VolSite | |
| HET Code: | 2CX |
|---|---|
| Formula: | C21H22N2O4S |
| Molecular weight: | 398.475 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 73.79 % |
| Polar Surface area: | 84.06 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 35.7397 | 63.997 | 12.3137 |
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 | CB | TRP- 310 | 3.59 | 0 | Hydrophobic |
| C27 | CZ3 | TRP- 310 | 3.93 | 0 | Hydrophobic |
| C21 | CE2 | PHE- 314 | 4.04 | 0 | Hydrophobic |
| C27 | CZ | PHE- 314 | 3.92 | 0 | Hydrophobic |
| C07 | CB | HIS- 373 | 4.08 | 0 | Hydrophobic |
| C07 | CD | ARG- 376 | 4.34 | 0 | Hydrophobic |
| C09 | CD | ARG- 376 | 3.77 | 0 | Hydrophobic |
| C17 | CB | ARG- 376 | 3.68 | 0 | Hydrophobic |
| C19 | CB | ARG- 376 | 4.18 | 0 | Hydrophobic |
| C16 | CD | ARG- 376 | 3.83 | 0 | Hydrophobic |
| O01 | NE2 | HIS- 377 | 2.94 | 130.44 | H-Bond (Protein Donor) |
| C19 | CB | ALA- 380 | 4.07 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 403 | 4.1 | 0 | Hydrophobic |
| C12 | CB | ALA- 406 | 4.46 | 0 | Hydrophobic |
| C11 | CG1 | VAL- 410 | 3.31 | 0 | Hydrophobic |
| C12 | CG1 | VAL- 410 | 3.67 | 0 | Hydrophobic |
| C13 | CB | ASN- 411 | 4.36 | 0 | Hydrophobic |
| C05 | CB | SER- 414 | 4.35 | 0 | Hydrophobic |
| C14 | CB | SER- 414 | 3.63 | 0 | Hydrophobic |
| C15 | CB | SER- 414 | 3.27 | 0 | Hydrophobic |
| O06 | OG | SER- 414 | 3.18 | 160.55 | H-Bond (Ligand Donor) |
| C27 | CE3 | TRP- 417 | 3.53 | 0 | Hydrophobic |
