sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2011-11-30
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.770 | 7.770 | 7.770 | 0.000 | 7.770 | 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: | 47.056 |
|---|---|
| Number of residues: | 39 |
| Including | |
| Standard Amino Acids: | 39 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.449 | 1218.375 |
| % Hydrophobic | % Polar |
|---|---|
| 52.08 | 47.92 |
| According to VolSite | |
| HET Code: | FS8 |
|---|---|
| Formula: | C31H27FN2O5 |
| Molecular weight: | 526.555 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 57.3 % |
| Polar Surface area: | 107.89 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 4 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| -2.45336 | 0.539154 | -20.9739 |
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 |
| CAW | CB | VAL- 30 | 4.43 | 0 | Hydrophobic |
| CAN | CG2 | VAL- 30 | 4.35 | 0 | Hydrophobic |
| CAI | CG2 | VAL- 38 | 4.34 | 0 | Hydrophobic |
| CAT | CB | ALA- 40 | 4.46 | 0 | Hydrophobic |
| CAI | CB | ALA- 51 | 4.48 | 0 | Hydrophobic |
| CAP | CB | ALA- 51 | 3.74 | 0 | Hydrophobic |
| CAR | CD | LYS- 53 | 4.38 | 0 | Hydrophobic |
| CBE | CD | LYS- 53 | 3.85 | 0 | Hydrophobic |
| CAM | CB | LYS- 53 | 3.79 | 0 | Hydrophobic |
| NAX | OE1 | GLU- 71 | 2.88 | 164.3 | H-Bond (Ligand Donor) |
| CAK | CG | GLU- 71 | 3.67 | 0 | Hydrophobic |
| CAF | CD2 | LEU- 74 | 3.89 | 0 | Hydrophobic |
| CAH | CB | LEU- 74 | 3.98 | 0 | Hydrophobic |
| CBG | CD1 | LEU- 75 | 4.2 | 0 | Hydrophobic |
| FAE | CD1 | LEU- 75 | 3.2 | 0 | Hydrophobic |
| CAL | CG | LEU- 75 | 3.91 | 0 | Hydrophobic |
| CAL | CG2 | ILE- 84 | 4.41 | 0 | Hydrophobic |
| CBE | CD1 | ILE- 84 | 3.64 | 0 | Hydrophobic |
| CAR | CD1 | ILE- 84 | 3.58 | 0 | Hydrophobic |
| FAE | CD1 | LEU- 104 | 3.5 | 0 | Hydrophobic |
| CAM | CG2 | THR- 106 | 3.81 | 0 | Hydrophobic |
| CAT | CD2 | LEU- 108 | 3.94 | 0 | Hydrophobic |
| CAS | CD1 | LEU- 108 | 3.68 | 0 | Hydrophobic |
| OAB | N | MET- 109 | 2.56 | 152.21 | H-Bond (Protein Donor) |
| OAB | N | GLY- 110 | 3.22 | 154.9 | H-Bond (Protein Donor) |
| CAU | CB | ASP- 112 | 3.99 | 0 | Hydrophobic |
| CAJ | CD2 | LEU- 167 | 4.16 | 0 | Hydrophobic |
| CAQ | CD1 | LEU- 167 | 3.54 | 0 | Hydrophobic |
| CBD | CD2 | LEU- 167 | 4.48 | 0 | Hydrophobic |
| CAQ | CD1 | LEU- 167 | 3.54 | 0 | Hydrophobic |
| OAA | N | ASP- 168 | 3.04 | 157.55 | H-Bond (Protein Donor) |
| CAK | CB | ASP- 168 | 4.32 | 0 | Hydrophobic |
