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
2010-10-29
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 5.780 | 5.780 | 5.780 | 0.000 | 5.780 | 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: | 25.202 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.155 | 455.625 |
| % Hydrophobic | % Polar |
|---|---|
| 60.74 | 39.26 |
| According to VolSite | |
| HET Code: | DG7 |
|---|---|
| Formula: | C26H30N6O2S |
| Molecular weight: | 490.620 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 63.51 % |
| Polar Surface area: | 122.19 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| -19.5232 | -4.12726 | 18.3435 |
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 |
| CAH | CB | TYR- 35 | 4.19 | 0 | Hydrophobic |
| CAP | CG2 | VAL- 38 | 3.9 | 0 | Hydrophobic |
| CAR | CG1 | VAL- 38 | 4.13 | 0 | Hydrophobic |
| CAR | CB | ALA- 51 | 3.63 | 0 | Hydrophobic |
| CAP | CD | LYS- 53 | 3.91 | 0 | Hydrophobic |
| CAI | CG | ARG- 70 | 4.07 | 0 | Hydrophobic |
| NAV | OE1 | GLU- 71 | 3.09 | 145.67 | H-Bond (Ligand Donor) |
| NAW | OE1 | GLU- 71 | 2.79 | 161.81 | H-Bond (Ligand Donor) |
| CAI | CB | GLU- 71 | 3.67 | 0 | Hydrophobic |
| CAJ | CG | GLU- 71 | 4.06 | 0 | Hydrophobic |
| CAK | CG | GLU- 71 | 3.96 | 0 | Hydrophobic |
| CAK | CD1 | LEU- 74 | 4.38 | 0 | Hydrophobic |
| CAB | CD1 | LEU- 74 | 3.35 | 0 | Hydrophobic |
| CAB | CG | MET- 78 | 3.76 | 0 | Hydrophobic |
| CAB | CG1 | VAL- 83 | 4 | 0 | Hydrophobic |
| SAY | CG1 | ILE- 84 | 3.85 | 0 | Hydrophobic |
| CAQ | CG2 | THR- 106 | 4.36 | 0 | Hydrophobic |
| NAS | N | MET- 109 | 2.83 | 167.55 | H-Bond (Protein Donor) |
| CBB | CE | MET- 109 | 3.88 | 0 | Hydrophobic |
| CAD | CD1 | ILE- 141 | 4.32 | 0 | Hydrophobic |
| CAC | CG2 | ILE- 146 | 4.07 | 0 | Hydrophobic |
| CAD | CG2 | ILE- 166 | 4.07 | 0 | Hydrophobic |
| SAY | CB | LEU- 167 | 3.92 | 0 | Hydrophobic |
| CAD | CB | ASP- 168 | 4.33 | 0 | Hydrophobic |
| CAL | CB | ASP- 168 | 4.13 | 0 | Hydrophobic |
| OAE | N | ASP- 168 | 2.95 | 177.96 | H-Bond (Protein Donor) |
| CAP | CE2 | PHE- 169 | 4.23 | 0 | Hydrophobic |
| CAR | CE2 | PHE- 169 | 4.45 | 0 | Hydrophobic |
