sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.700 Å
X-ray
2010-08-18
| Name: | Mitogen-activated protein kinase |
|---|---|
| ID: | A9UJZ9_SALSA |
| AC: | A9UJZ9 |
| Organism: | Salmo salar |
| Reign: | Eukaryota |
| TaxID: | 8030 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 65 % |
| B | 35 % |
| B-Factor: | 30.772 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.014 | 698.625 |
| % Hydrophobic | % Polar |
|---|---|
| 45.89 | 54.11 |
| According to VolSite | |
| HET Code: | 1N1 |
|---|---|
| Formula: | C22H27ClN7O2S |
| Molecular weight: | 489.013 g/mol |
| DrugBank ID: | DB01254 |
| Buried Surface Area: | 56.68 % |
| Polar Surface area: | 135.94 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 4 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 3.90642 | 9.75748 | 16.626 |
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 |
| C8 | CB | ASP- 146 | 3.73 | 0 | Hydrophobic |
| N2 | O | ILE- 148 | 3.2 | 164.1 | H-Bond (Ligand Donor) |
| CL | CG2 | ILE- 148 | 3.98 | 0 | Hydrophobic |
| C6 | CG1 | ILE- 148 | 4.09 | 0 | Hydrophobic |
| S | CD | ARG- 150 | 3.92 | 0 | Hydrophobic |
| DuAr | CZ | ARG- 150 | 3.89 | 167.27 | Pi/Cation |
| C16 | CD1 | ILE- 194 | 3.55 | 0 | Hydrophobic |
| C12 | CB | TRP- 198 | 4.32 | 0 | Hydrophobic |
| C15 | CB | TRP- 198 | 4.07 | 0 | Hydrophobic |
| C19 | CZ2 | TRP- 198 | 3.54 | 0 | Hydrophobic |
| S | CB | TRP- 198 | 3.78 | 0 | Hydrophobic |
| C12 | CD2 | TRP- 198 | 3.29 | 0 | Hydrophobic |
| CL | CE | MET- 199 | 3.6 | 0 | Hydrophobic |
| C15 | CB | ASN- 202 | 4.08 | 0 | Hydrophobic |
| S | CB | ASN- 202 | 3.93 | 0 | Hydrophobic |
| C15 | CG2 | VAL- 205 | 3.61 | 0 | Hydrophobic |
| CL | CG1 | ILE- 230 | 3.71 | 0 | Hydrophobic |
| C7 | CB | GLU- 255 | 4.2 | 0 | Hydrophobic |
| C7 | CB | ALA- 256 | 3.95 | 0 | Hydrophobic |
| CL | CD1 | TYR- 259 | 3.75 | 0 | Hydrophobic |
