sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.700 Å
X-ray
2006-11-29
| Name: | Calcium/calmodulin-dependent protein kinase type 1G |
|---|---|
| ID: | KCC1G_HUMAN |
| AC: | Q96NX5 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.17 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 96 % |
| B | 4 % |
| B-Factor: | 21.236 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.265 | 597.375 |
| % Hydrophobic | % Polar |
|---|---|
| 48.59 | 51.41 |
| According to VolSite | |
| HET Code: | J60 |
|---|---|
| Formula: | C22H28ClN4O2 |
| Molecular weight: | 415.936 g/mol |
| DrugBank ID: | DB08009 |
| Buried Surface Area: | 44.27 % |
| 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 |
|---|---|---|
| 14.3422 | 3.97448 | 11.8559 |
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- 29 | 4.02 | 0 | Hydrophobic |
| CAR | CD2 | LEU- 29 | 4.39 | 0 | Hydrophobic |
| CAE | CG1 | VAL- 37 | 4.23 | 0 | Hydrophobic |
| CL | CG2 | VAL- 37 | 3.47 | 0 | Hydrophobic |
| CAA | CG2 | VAL- 37 | 3.86 | 0 | Hydrophobic |
| CAE | CB | ALA- 50 | 4.08 | 0 | Hydrophobic |
| CAC | CB | ALA- 50 | 4.01 | 0 | Hydrophobic |
| CL | CD | LYS- 52 | 3.74 | 0 | Hydrophobic |
| CAC | CG2 | VAL- 82 | 3.96 | 0 | Hydrophobic |
| CAB | CG | MET- 98 | 3.98 | 0 | Hydrophobic |
| CAC | CB | MET- 98 | 3.59 | 0 | Hydrophobic |
| NAH | O | GLN- 99 | 2.91 | 168.95 | H-Bond (Ligand Donor) |
| CAR | CD1 | LEU- 100 | 4.33 | 0 | Hydrophobic |
| OAJ | N | VAL- 101 | 2.84 | 173.77 | H-Bond (Protein Donor) |
| CAE | CB | THR- 164 | 3.93 | 0 | Hydrophobic |
| CL | CB | ASP- 165 | 3.27 | 0 | Hydrophobic |
| CL | CE | MET- 171 | 4.16 | 0 | Hydrophobic |
