sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2009-06-24
| Name: | Calmodulin-like domain protein kinase isoform 3 |
|---|---|
| ID: | Q3HNM6_TOXGO |
| AC: | Q3HNM6 |
| Organism: | Toxoplasma gondii |
| Reign: | Eukaryota |
| TaxID: | 5811 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 31.617 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.024 | 482.625 |
| % Hydrophobic | % Polar |
|---|---|
| 47.55 | 52.45 |
| According to VolSite | |
| HET Code: | J60 |
|---|---|
| Formula: | C22H28ClN4O2 |
| Molecular weight: | 415.936 g/mol |
| DrugBank ID: | DB08009 |
| Buried Surface Area: | 48.46 % |
| Polar Surface area: | 78.43 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 6.73472 | -8.68014 | 25.3145 |
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 |
| CAQ | CB | LEU- 82 | 4.02 | 0 | Hydrophobic |
| CAR | CD2 | LEU- 82 | 3.76 | 0 | Hydrophobic |
| CL | CG2 | VAL- 90 | 4.29 | 0 | Hydrophobic |
| CAD | CG1 | VAL- 90 | 4.14 | 0 | Hydrophobic |
| CAE | CB | ALA- 103 | 4.27 | 0 | Hydrophobic |
| CAC | CB | ALA- 103 | 4.35 | 0 | Hydrophobic |
| CAB | SD | MET- 137 | 3.5 | 0 | Hydrophobic |
| CAC | CB | MET- 153 | 4 | 0 | Hydrophobic |
| CAB | CE | MET- 153 | 3.46 | 0 | Hydrophobic |
| NAH | O | GLU- 154 | 2.76 | 145.16 | H-Bond (Ligand Donor) |
| OAJ | N | TYR- 156 | 2.89 | 169.57 | H-Bond (Protein Donor) |
| CAE | CD1 | LEU- 206 | 4.16 | 0 | Hydrophobic |
| CAD | CG2 | VAL- 219 | 4.23 | 0 | Hydrophobic |
| CAC | CG1 | VAL- 219 | 4.03 | 0 | Hydrophobic |
| CAA | CB | VAL- 219 | 3.78 | 0 | Hydrophobic |
| CL | CB | ASP- 220 | 3.57 | 0 | Hydrophobic |
| CBA | CD2 | LEU- 371 | 3.74 | 0 | Hydrophobic |
