sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.250 Å
X-ray
2009-06-13
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.320 | 9.320 | 9.320 | 0.000 | 9.320 | 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: | 29.240 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.475 | 718.875 |
| % Hydrophobic | % Polar |
|---|---|
| 60.56 | 39.44 |
| According to VolSite | |
| HET Code: | 469 |
|---|---|
| Formula: | C27H31ClFN4O3 |
| Molecular weight: | 514.011 g/mol |
| DrugBank ID: | DB05412 |
| Buried Surface Area: | 57.39 % |
| Polar Surface area: | 67.06 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 20.801 | 2.81025 | -23.7013 |
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 |
| CAA | CG2 | VAL- 30 | 4.01 | 0 | Hydrophobic |
| CAE | CZ | TYR- 35 | 4.43 | 0 | Hydrophobic |
| CAA | CG | TYR- 35 | 3.67 | 0 | Hydrophobic |
| CAA | CG1 | VAL- 38 | 3.83 | 0 | Hydrophobic |
| CAM | CG1 | VAL- 38 | 4.35 | 0 | Hydrophobic |
| CAM | CB | ALA- 51 | 3.86 | 0 | Hydrophobic |
| CAM | CB | LYS- 53 | 3.81 | 0 | Hydrophobic |
| FAI | CD1 | LEU- 75 | 3.64 | 0 | Hydrophobic |
| CAB | CD1 | ILE- 84 | 3.69 | 0 | Hydrophobic |
| CAL | CG2 | ILE- 84 | 4.15 | 0 | Hydrophobic |
| FAI | CD2 | LEU- 86 | 3.69 | 0 | Hydrophobic |
| FAI | CB | LEU- 104 | 3.33 | 0 | Hydrophobic |
| CAB | CG2 | THR- 106 | 4.05 | 0 | Hydrophobic |
| FAI | CB | THR- 106 | 3.87 | 0 | Hydrophobic |
| CAK | CG2 | THR- 106 | 3.59 | 0 | Hydrophobic |
| CAP | CD1 | LEU- 108 | 4.39 | 0 | Hydrophobic |
| OAH | N | MET- 109 | 2.95 | 130.94 | H-Bond (Protein Donor) |
| OAH | N | GLY- 110 | 2.88 | 170.45 | H-Bond (Protein Donor) |
| CAO | CB | ASP- 112 | 4.22 | 0 | Hydrophobic |
| CLA | CB | ASP- 112 | 4.32 | 0 | Hydrophobic |
| CLA | CB | ALA- 157 | 3.65 | 0 | Hydrophobic |
| CAB | CB | ALA- 157 | 4.49 | 0 | Hydrophobic |
| CLA | CD2 | LEU- 167 | 3.82 | 0 | Hydrophobic |
