sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2015-03-19
| Name: | Calmodulin-like domain protein kinase |
|---|---|
| ID: | Q3HNM4_EIMTE |
| AC: | Q3HNM4 |
| Organism: | Eimeria tenella |
| Reign: | Eukaryota |
| TaxID: | 5802 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 59.005 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.306 | 513.000 |
| % Hydrophobic | % Polar |
|---|---|
| 62.50 | 37.50 |
| According to VolSite | |
| HET Code: | KS1 |
|---|---|
| Formula: | C17H17N7 |
| Molecular weight: | 319.364 g/mol |
| DrugBank ID: | DB08052 |
| Buried Surface Area: | 71.61 % |
| Polar Surface area: | 98.3 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -33.6713 | -38.312 | -42.3379 |
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 |
| CAW | CB | LEU- 34 | 3.87 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 42 | 4.15 | 0 | Hydrophobic |
| CAP | CG2 | VAL- 42 | 3.89 | 0 | Hydrophobic |
| CAJ | CG2 | VAL- 42 | 3.86 | 0 | Hydrophobic |
| CAF | CG1 | VAL- 42 | 3.45 | 0 | Hydrophobic |
| C5 | CB | ALA- 55 | 4.01 | 0 | Hydrophobic |
| CAF | CB | ALA- 55 | 4.37 | 0 | Hydrophobic |
| CAS | CB | LYS- 57 | 3.83 | 0 | Hydrophobic |
| NAO | OE2 | GLU- 76 | 3.19 | 175.27 | H-Bond (Ligand Donor) |
| CAS | SD | MET- 89 | 3.87 | 0 | Hydrophobic |
| CAS | CG2 | THR- 105 | 3.76 | 0 | Hydrophobic |
| NAA | O | GLU- 106 | 2.99 | 163.95 | H-Bond (Ligand Donor) |
| N1 | N | TYR- 108 | 3.19 | 171.06 | H-Bond (Protein Donor) |
| CAG | CG | GLU- 112 | 4.13 | 0 | Hydrophobic |
| CAG | CD2 | LEU- 158 | 4.35 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 158 | 3.86 | 0 | Hydrophobic |
| CAG | CD1 | ILE- 171 | 4.48 | 0 | Hydrophobic |
| CAP | CD1 | ILE- 171 | 4.36 | 0 | Hydrophobic |
| NAM | N | ASP- 172 | 3.42 | 138.37 | H-Bond (Protein Donor) |
