sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.040 Å
X-ray
2012-05-07
| Name: | Probable serine/threonine-protein kinase roco4 |
|---|---|
| ID: | ROCO4_DICDI |
| AC: | Q6XHB2 |
| Organism: | Dictyostelium discoideum |
| Reign: | Eukaryota |
| TaxID: | 44689 |
| EC Number: | 2.7.11.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 37.320 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | MG |
| Ligandability | Volume (Å3) |
|---|---|
| 0.504 | 658.125 |
| % Hydrophobic | % Polar |
|---|---|
| 51.28 | 48.72 |
| According to VolSite | |
| HET Code: | ACP |
|---|---|
| Formula: | C11H14N5O12P3 |
| Molecular weight: | 501.176 g/mol |
| DrugBank ID: | DB03909 |
| Buried Surface Area: | 46.39 % |
| Polar Surface area: | 310.64 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 16 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 4 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| 14.1265 | -1.41 | -17.4086 |
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 |
| C1' | CD1 | ILE- 1032 | 3.87 | 0 | Hydrophobic |
| C1' | CG1 | VAL- 1040 | 4.12 | 0 | Hydrophobic |
| C5' | CG2 | VAL- 1040 | 3.75 | 0 | Hydrophobic |
| N6 | O | GLU- 1106 | 2.88 | 150.64 | H-Bond (Ligand Donor) |
| N1 | N | VAL- 1108 | 2.84 | 175.57 | H-Bond (Protein Donor) |
| O1G | NH2 | ARG- 1156 | 3.14 | 160.43 | H-Bond (Protein Donor) |
