sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2010-01-16
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.000 | 6.000 | 6.000 | 0.000 | 6.000 | 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: | 29.957 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.343 | 1306.125 |
| % Hydrophobic | % Polar |
|---|---|
| 54.01 | 45.99 |
| According to VolSite | |
| HET Code: | Z87 |
|---|---|
| Formula: | C18H21N5OS |
| Molecular weight: | 355.457 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 60.41 % |
| Polar Surface area: | 100.08 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 18.2419 | -6.5792 | -16.9501 |
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 |
| CAU | CG | ARG- 67 | 3.44 | 0 | Hydrophobic |
| CAM | CG | ARG- 70 | 3.73 | 0 | Hydrophobic |
| NAX | OE1 | GLU- 71 | 2.94 | 146.22 | H-Bond (Ligand Donor) |
| NAY | OE1 | GLU- 71 | 2.81 | 152.93 | H-Bond (Ligand Donor) |
| CAN | CG | GLU- 71 | 3.94 | 0 | Hydrophobic |
| CAO | CG | GLU- 71 | 3.81 | 0 | Hydrophobic |
| CAM | CB | GLU- 71 | 3.69 | 0 | Hydrophobic |
| CAB | CD2 | LEU- 74 | 4.3 | 0 | Hydrophobic |
| CAC | CD1 | LEU- 74 | 4.14 | 0 | Hydrophobic |
| CAO | CD1 | LEU- 74 | 3.89 | 0 | Hydrophobic |
| CAB | CD2 | LEU- 75 | 4.44 | 0 | Hydrophobic |
| CAB | CG | MET- 78 | 3.8 | 0 | Hydrophobic |
| CAB | CG1 | VAL- 83 | 4.05 | 0 | Hydrophobic |
| CAA | CD1 | ILE- 141 | 4.46 | 0 | Hydrophobic |
| CAA | CG2 | ILE- 166 | 4 | 0 | Hydrophobic |
| SBA | CB | LEU- 167 | 4.16 | 0 | Hydrophobic |
| OAE | N | ASP- 168 | 2.99 | 166.82 | H-Bond (Protein Donor) |
| CAN | CB | ASP- 168 | 4.08 | 0 | Hydrophobic |
