sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2010-01-16
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.540 | 6.540 | 6.540 | 0.000 | 6.540 | 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: | 29.971 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.385 | 924.750 |
| % Hydrophobic | % Polar |
|---|---|
| 56.93 | 43.07 |
| According to VolSite | |
| HET Code: | Z86 |
|---|---|
| Formula: | C28H30N5O4S |
| Molecular weight: | 532.634 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 65.41 % |
| Polar Surface area: | 149.44 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 11 |
| X | Y | Z |
|---|---|---|
| 19.314 | -4.99168 | -16.9081 |
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 |
| CAR | CG2 | VAL- 38 | 3.44 | 0 | Hydrophobic |
| CAK | CB | ALA- 51 | 3.94 | 0 | Hydrophobic |
| CAR | CD | LYS- 53 | 4.04 | 0 | Hydrophobic |
| CAK | CB | LYS- 53 | 3.65 | 0 | Hydrophobic |
| CAU | CG | ARG- 67 | 3.67 | 0 | Hydrophobic |
| OAD | CZ | ARG- 70 | 3.94 | 0 | Ionic (Protein Cationic) |
| OAD | NH1 | ARG- 70 | 2.99 | 158.29 | H-Bond (Protein Donor) |
| CAM | CG | ARG- 70 | 3.67 | 0 | Hydrophobic |
| CAU | CB | GLU- 71 | 4.25 | 0 | Hydrophobic |
| CAM | CG | GLU- 71 | 3.72 | 0 | Hydrophobic |
| NAY | OE1 | GLU- 71 | 3.35 | 145.04 | H-Bond (Ligand Donor) |
| CAC | CD1 | LEU- 74 | 4.07 | 0 | Hydrophobic |
| CAO | CD1 | LEU- 74 | 3.79 | 0 | Hydrophobic |
| CAH | CD1 | LEU- 75 | 4.28 | 0 | Hydrophobic |
| CAB | CG | MET- 78 | 3.74 | 0 | Hydrophobic |
| CAB | CG1 | VAL- 83 | 3.75 | 0 | Hydrophobic |
| SBA | CD1 | ILE- 84 | 4.49 | 0 | Hydrophobic |
| CAJ | CD1 | ILE- 84 | 3.66 | 0 | Hydrophobic |
| CAG | CB | LEU- 104 | 3.82 | 0 | Hydrophobic |
| CAI | CB | THR- 106 | 4.44 | 0 | Hydrophobic |
| CAG | CG2 | THR- 106 | 3.91 | 0 | Hydrophobic |
| CAA | CD1 | ILE- 141 | 4.32 | 0 | Hydrophobic |
| CAC | CG2 | ILE- 146 | 4.45 | 0 | Hydrophobic |
| CAA | CG2 | ILE- 166 | 4.23 | 0 | Hydrophobic |
| SBA | CB | LEU- 167 | 3.65 | 0 | Hydrophobic |
| CAA | CB | ASP- 168 | 4.02 | 0 | Hydrophobic |
| CAN | CB | ASP- 168 | 3.96 | 0 | Hydrophobic |
| CAS | CE1 | PHE- 169 | 3.67 | 0 | Hydrophobic |
