sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2008-07-30
| Name: | Calcium/calmodulin-dependent protein kinase type II subunit alpha |
|---|---|
| ID: | KCC2A_HUMAN |
| AC: | Q9UQM7 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.17 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 25.257 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.116 | 651.375 |
| % Hydrophobic | % Polar |
|---|---|
| 54.40 | 45.60 |
| According to VolSite | |
| HET Code: | FEF |
|---|---|
| Formula: | C20H19N3O4 |
| Molecular weight: | 365.383 g/mol |
| DrugBank ID: | DB07766 |
| Buried Surface Area: | 58.54 % |
| Polar Surface area: | 103.18 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 4 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 7.42593 | 49.7054 | 41.2985 |
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 |
| CAF | CD2 | LEU- 19 | 4.16 | 0 | Hydrophobic |
| CAD | CB | LEU- 19 | 3.93 | 0 | Hydrophobic |
| CAS | CG1 | VAL- 27 | 4.06 | 0 | Hydrophobic |
| CAX | CG2 | VAL- 27 | 4.11 | 0 | Hydrophobic |
| CAS | CB | ALA- 40 | 4.28 | 0 | Hydrophobic |
| CBA | CB | ALA- 40 | 4.41 | 0 | Hydrophobic |
| CBA | CG2 | VAL- 73 | 4.08 | 0 | Hydrophobic |
| CBA | CB | PHE- 89 | 3.67 | 0 | Hydrophobic |
| NAU | O | ASP- 90 | 3.03 | 158.34 | H-Bond (Ligand Donor) |
| OAV | N | VAL- 92 | 2.78 | 164.99 | H-Bond (Protein Donor) |
| NAH | O | VAL- 92 | 2.97 | 127.12 | H-Bond (Ligand Donor) |
| CAO | CB | GLU- 139 | 4.15 | 0 | Hydrophobic |
| CAS | CD1 | LEU- 142 | 3.85 | 0 | Hydrophobic |
| CAD | CD1 | LEU- 142 | 4.03 | 0 | Hydrophobic |
| CAY | CB | ALA- 155 | 4.02 | 0 | Hydrophobic |
| CAY | CB | ASP- 156 | 4.23 | 0 | Hydrophobic |
| CAO | CB | ASP- 156 | 3.96 | 0 | Hydrophobic |
