sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.700 Å
X-ray
2011-02-23
| 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: | 35.342 |
|---|---|
| Number of residues: | 41 |
| Including | |
| Standard Amino Acids: | 40 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.028 | 283.500 |
| % Hydrophobic | % Polar |
|---|---|
| 66.67 | 33.33 |
| According to VolSite | |
| HET Code: | 3FF |
|---|---|
| Formula: | C24H21F2NO4 |
| Molecular weight: | 425.425 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 59.39 % |
| Polar Surface area: | 78.79 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 3.15345 | 1.47561 | 22.9608 |
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 |
| CAY | CG1 | VAL- 30 | 4.46 | 0 | Hydrophobic |
| CBE | CG1 | VAL- 30 | 3.66 | 0 | Hydrophobic |
| FAE | CG1 | VAL- 38 | 3.67 | 0 | Hydrophobic |
| CAW | CG2 | VAL- 38 | 4.32 | 0 | Hydrophobic |
| FAE | CB | ALA- 51 | 3.3 | 0 | Hydrophobic |
| CAK | CB | ALA- 51 | 3.42 | 0 | Hydrophobic |
| CBB | CD | LYS- 53 | 4.04 | 0 | Hydrophobic |
| CAX | CB | LYS- 53 | 3.71 | 0 | Hydrophobic |
| FAD | CD1 | LEU- 75 | 4.42 | 0 | Hydrophobic |
| CAF | CD1 | LEU- 75 | 4.15 | 0 | Hydrophobic |
| CAG | CD1 | ILE- 84 | 3.93 | 0 | Hydrophobic |
| CAJ | CD1 | ILE- 84 | 3.41 | 0 | Hydrophobic |
| FAD | CD2 | LEU- 86 | 3.68 | 0 | Hydrophobic |
| FAD | CB | LEU- 104 | 3.28 | 0 | Hydrophobic |
| CAF | CG2 | THR- 106 | 4.47 | 0 | Hydrophobic |
| FAD | CB | THR- 106 | 3.85 | 0 | Hydrophobic |
| CAG | CG2 | THR- 106 | 3.76 | 0 | Hydrophobic |
| CAL | CG2 | THR- 106 | 3.72 | 0 | Hydrophobic |
| CAN | CD1 | LEU- 108 | 4.03 | 0 | Hydrophobic |
| OAA | N | GLY- 110 | 3.17 | 152.16 | H-Bond (Protein Donor) |
| OAB | O | GLY- 110 | 3.23 | 158.3 | H-Bond (Ligand Donor) |
| CAP | CB | ASP- 112 | 4.1 | 0 | Hydrophobic |
| CAP | CD1 | LEU- 167 | 4.11 | 0 | Hydrophobic |
| CAM | CD2 | LEU- 167 | 3.71 | 0 | Hydrophobic |
| CAQ | CD1 | LEU- 171 | 3.66 | 0 | Hydrophobic |
| NAS | O | HOH- 364 | 3 | 160.48 | H-Bond (Ligand Donor) |
