sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2009-07-06
| Name: | Mitogen-activated protein kinase 1 |
|---|---|
| ID: | MK01_HUMAN |
| AC: | P28482 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.24 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 20.059 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.498 | 705.375 |
| % Hydrophobic | % Polar |
|---|---|
| 39.71 | 60.29 |
| According to VolSite | |
| HET Code: | E86 |
|---|---|
| Formula: | C24H22ClN5O2 |
| Molecular weight: | 447.917 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 64.95 % |
| Polar Surface area: | 102.93 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 4 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 7.95966 | -3.71394 | 44.5571 |
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 |
| C7 | CD1 | ILE- 29 | 4.49 | 0 | Hydrophobic |
| CL13 | CG2 | ILE- 29 | 3.71 | 0 | Hydrophobic |
| C12 | CB | ILE- 29 | 4.17 | 0 | Hydrophobic |
| C30 | CG2 | VAL- 37 | 3.62 | 0 | Hydrophobic |
| C2 | CB | ALA- 50 | 3.81 | 0 | Hydrophobic |
| O23 | NZ | LYS- 52 | 3.09 | 161.04 | H-Bond (Protein Donor) |
| DuAr | NZ | LYS- 52 | 3.7 | 31.83 | Pi/Cation |
| C30 | CD | LYS- 52 | 4.01 | 0 | Hydrophobic |
| C31 | CG | LYS- 52 | 3.92 | 0 | Hydrophobic |
| C32 | CG2 | ILE- 54 | 3.61 | 0 | Hydrophobic |
| C1 | CG1 | ILE- 82 | 4.23 | 0 | Hydrophobic |
| C1 | CB | GLN- 103 | 4.11 | 0 | Hydrophobic |
| CL13 | CD1 | LEU- 105 | 4.23 | 0 | Hydrophobic |
| N4 | N | MET- 106 | 2.95 | 165.96 | H-Bond (Protein Donor) |
| N6 | O | MET- 106 | 2.93 | 161.01 | H-Bond (Ligand Donor) |
| C9 | CB | ASP- 109 | 3.88 | 0 | Hydrophobic |
| C8 | CD2 | LEU- 154 | 3.74 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 154 | 3.57 | 0 | Hydrophobic |
| C27 | CB | ASP- 165 | 4.45 | 0 | Hydrophobic |
| O28 | OD1 | ASP- 165 | 2.54 | 145.65 | H-Bond (Ligand Donor) |
