sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.490 Å
X-ray
2010-06-04
| Name: | Calmodulin-domain protein kinase 1, putative |
|---|---|
| ID: | A3FQ16_CRYPI |
| AC: | A3FQ16 |
| Organism: | Cryptosporidium parvum |
| Reign: | Eukaryota |
| TaxID: | 353152 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 40.767 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.578 | 607.500 |
| % Hydrophobic | % Polar |
|---|---|
| 61.11 | 38.89 |
| According to VolSite | |
| HET Code: | BK1 |
|---|---|
| Formula: | C19H19N5 |
| Molecular weight: | 317.388 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 63.79 % |
| Polar Surface area: | 69.62 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 25.9398 | 9.80833 | 5.54688 |
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 |
| C5 | CG1 | VAL- 90 | 4.41 | 0 | Hydrophobic |
| CAA | CB | VAL- 90 | 3.82 | 0 | Hydrophobic |
| CAQ | CG2 | VAL- 90 | 4.24 | 0 | Hydrophobic |
| CAG | CG1 | VAL- 90 | 3.61 | 0 | Hydrophobic |
| C5 | CB | ALA- 103 | 4.43 | 0 | Hydrophobic |
| CAF | CB | ALA- 103 | 3.57 | 0 | Hydrophobic |
| CAD | CD | LYS- 105 | 3.99 | 0 | Hydrophobic |
| CAI | CB | LYS- 105 | 3.57 | 0 | Hydrophobic |
| CAS | CB | LYS- 105 | 3.73 | 0 | Hydrophobic |
| CAL | SD | MET- 136 | 3.77 | 0 | Hydrophobic |
| CAS | CE | MET- 136 | 3.63 | 0 | Hydrophobic |
| CAT | SD | MET- 136 | 3.49 | 0 | Hydrophobic |
| CAF | CE | MET- 136 | 3.45 | 0 | Hydrophobic |
| CAH | CD2 | LEU- 138 | 4.03 | 0 | Hydrophobic |
| CAH | CG2 | ILE- 150 | 3.88 | 0 | Hydrophobic |
| NAC | O | GLU- 153 | 3.01 | 145.3 | H-Bond (Ligand Donor) |
| N1 | N | TYR- 155 | 3.06 | 172.69 | H-Bond (Protein Donor) |
| C5 | CD1 | LEU- 205 | 3.53 | 0 | Hydrophobic |
| CAB | CD2 | LEU- 205 | 4.48 | 0 | Hydrophobic |
| CAJ | CB | ILE- 218 | 4.42 | 0 | Hydrophobic |
| CAL | CD1 | ILE- 218 | 3.93 | 0 | Hydrophobic |
| CAD | CD1 | LEU- 222 | 4.31 | 0 | Hydrophobic |
