sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2009-01-09
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.500 | 7.500 | 7.500 | 0.000 | 7.500 | 1 |
| Name: | Mitogen-activated protein kinase 14 |
|---|---|
| ID: | MK14_HUMAN |
| AC: | Q16539 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 27.811 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.283 | 1201.500 |
| % Hydrophobic | % Polar |
|---|---|
| 45.22 | 54.78 |
| According to VolSite | |
| HET Code: | RO6 |
|---|---|
| Formula: | C18H20ClN5O2 |
| Molecular weight: | 373.837 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 55.74 % |
| Polar Surface area: | 90.38 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 22.0204 | 10.2885 | 31.9419 |
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 |
| C7 | CB | VAL- 30 | 4.39 | 0 | Hydrophobic |
| CL26 | CG1 | VAL- 38 | 4.08 | 0 | Hydrophobic |
| CL26 | CB | ALA- 51 | 3.57 | 0 | Hydrophobic |
| C14 | CB | ALA- 51 | 3.68 | 0 | Hydrophobic |
| CL26 | CB | LYS- 53 | 3.59 | 0 | Hydrophobic |
| C24 | CB | LYS- 53 | 3.85 | 0 | Hydrophobic |
| C23 | CD1 | LEU- 75 | 3.35 | 0 | Hydrophobic |
| C21 | CG2 | ILE- 84 | 4.4 | 0 | Hydrophobic |
| C23 | CD1 | LEU- 104 | 4.08 | 0 | Hydrophobic |
| C24 | CB | LEU- 104 | 3.8 | 0 | Hydrophobic |
| C25 | CG2 | THR- 106 | 3.61 | 0 | Hydrophobic |
| C24 | CG2 | THR- 106 | 3.58 | 0 | Hydrophobic |
| N10 | N | MET- 109 | 2.61 | 163.65 | H-Bond (Protein Donor) |
| N2 | O | MET- 109 | 2.71 | 170.18 | H-Bond (Ligand Donor) |
| C14 | CD2 | LEU- 167 | 4.38 | 0 | Hydrophobic |
| O19 | O | HOH- 635 | 2.62 | 178.67 | H-Bond (Protein Donor) |
