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
2014-04-22
| Name: | CBL-interacting serine/threonine-protein kinase 23 |
|---|---|
| ID: | CIPKN_ARATH |
| AC: | Q93VD3 |
| Organism: | Arabidopsis thaliana |
| Reign: | Eukaryota |
| TaxID: | 3702 |
| EC Number: | 2.7.11.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 22 % |
| C | 78 % |
| B-Factor: | 36.606 |
|---|---|
| Number of residues: | 41 |
| Including | |
| Standard Amino Acids: | 40 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.020 | 1545.750 |
| % Hydrophobic | % Polar |
|---|---|
| 41.92 | 58.08 |
| According to VolSite | |
| HET Code: | CPS |
|---|---|
| Formula: | C32H58N2O7S |
| Molecular weight: | 614.877 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 45.44 % |
| Polar Surface area: | 155.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 4 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 12 |
| X | Y | Z |
|---|---|---|
| -17.5325 | 14.1599 | 17.9742 |
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 |
| C11 | CG1 | VAL- 45 | 3.94 | 0 | Hydrophobic |
| C11 | CB | ALA- 58 | 3.85 | 0 | Hydrophobic |
| C16 | CB | ALA- 58 | 3.82 | 0 | Hydrophobic |
| C14 | CG2 | ILE- 92 | 4.47 | 0 | Hydrophobic |
| C16 | CB | LEU- 108 | 4.15 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 108 | 3.94 | 0 | Hydrophobic |
| O3 | O | GLU- 109 | 3.18 | 157.01 | H-Bond (Ligand Donor) |
| C10 | CE2 | PHE- 110 | 4.13 | 0 | Hydrophobic |
| C7 | CZ | PHE- 110 | 3.8 | 0 | Hydrophobic |
| C17 | CD2 | PHE- 110 | 4.13 | 0 | Hydrophobic |
| O2S | OD1 | ASP- 118 | 2.65 | 161.6 | H-Bond (Protein Donor) |
| O1S | OD1 | ASP- 118 | 2.84 | 139.39 | H-Bond (Protein Donor) |
| C23 | CB | SER- 122 | 4.14 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 161 | 4.02 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 161 | 4.12 | 0 | Hydrophobic |
| C13 | CB | SER- 171 | 4.27 | 0 | Hydrophobic |
| O2 | OD1 | ASP- 172 | 2.94 | 171.97 | H-Bond (Ligand Donor) |
| C13 | CD1 | LEU- 175 | 3.94 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 187 | 3.84 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 187 | 3.69 | 0 | Hydrophobic |
