sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.500 Å
X-ray
2010-01-16
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.710 | 6.710 | 6.710 | 0.000 | 6.710 | 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: | 15.315 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.757 | 536.625 |
| % Hydrophobic | % Polar |
|---|---|
| 54.09 | 45.91 |
| According to VolSite | |
| HET Code: | Z83 |
|---|---|
| Formula: | C19H20N5O3S |
| Molecular weight: | 398.459 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 60.96 % |
| Polar Surface area: | 140.21 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 18.0721 | -6.47043 | -16.5013 |
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 |
| CAN | CB | ARG- 67 | 3.91 | 0 | Hydrophobic |
| OAF | NH1 | ARG- 70 | 3.15 | 127.7 | H-Bond (Protein Donor) |
| CAJ | CG | ARG- 70 | 4.14 | 0 | Hydrophobic |
| NAQ | OE1 | GLU- 71 | 2.93 | 145.69 | H-Bond (Ligand Donor) |
| NAR | OE1 | GLU- 71 | 2.78 | 151.2 | H-Bond (Ligand Donor) |
| CAK | CG | GLU- 71 | 3.93 | 0 | Hydrophobic |
| CAL | CG | GLU- 71 | 3.83 | 0 | Hydrophobic |
| CAJ | CB | GLU- 71 | 3.54 | 0 | Hydrophobic |
| CAL | CD1 | LEU- 74 | 3.68 | 0 | Hydrophobic |
| CAA | CG | MET- 78 | 3.74 | 0 | Hydrophobic |
| CAA | CG1 | VAL- 83 | 4.08 | 0 | Hydrophobic |
| CAC | CG1 | VAL- 83 | 4.47 | 0 | Hydrophobic |
| SAS | CG1 | ILE- 84 | 4.36 | 0 | Hydrophobic |
| SAS | CG2 | THR- 106 | 4.25 | 0 | Hydrophobic |
| CAC | CD1 | ILE- 141 | 4.33 | 0 | Hydrophobic |
| CAC | CG2 | ILE- 166 | 3.99 | 0 | Hydrophobic |
| SAS | CB | LEU- 167 | 4.02 | 0 | Hydrophobic |
| CAC | CB | ASP- 168 | 4.45 | 0 | Hydrophobic |
| CAK | CB | ASP- 168 | 3.97 | 0 | Hydrophobic |
| OAE | N | ASP- 168 | 2.99 | 173.13 | H-Bond (Protein Donor) |
| NAP | O | HOH- 408 | 2.87 | 162.17 | H-Bond (Protein Donor) |
