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
2012-03-14
| Name: | Dual specificity mitogen-activated protein kinase kinase 1 |
|---|---|
| ID: | MP2K1_HUMAN |
| AC: | Q02750 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.12.2 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 47.335 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 0 |
| Cofactors: | ACP |
| Metals: | MG |
| Ligandability | Volume (Å3) |
|---|---|
| 0.825 | 715.500 |
| % Hydrophobic | % Polar |
|---|---|
| 46.23 | 53.77 |
| According to VolSite | |
| HET Code: | EUI |
|---|---|
| Formula: | C21H22F3IN3O2 |
| Molecular weight: | 532.318 g/mol |
| DrugBank ID: | DB05239 |
| Buried Surface Area: | 71.62 % |
| Polar Surface area: | 69.18 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -31.3532 | 12.8238 | -4.19163 |
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 |
| C29 | CB | ASN- 78 | 3.87 | 0 | Hydrophobic |
| O20 | NZ | LYS- 97 | 2.74 | 120.27 | H-Bond (Protein Donor) |
| F7 | CD | LYS- 97 | 3.7 | 0 | Hydrophobic |
| F17 | CD2 | LEU- 115 | 4.37 | 0 | Hydrophobic |
| F16 | CD2 | LEU- 115 | 3.56 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 118 | 3.86 | 0 | Hydrophobic |
| I8 | CB | VAL- 127 | 4.1 | 0 | Hydrophobic |
| C5 | CD1 | ILE- 141 | 3.84 | 0 | Hydrophobic |
| F7 | CD1 | ILE- 141 | 3.46 | 0 | Hydrophobic |
| C6 | CG2 | ILE- 141 | 3.75 | 0 | Hydrophobic |
| F16 | CD1 | ILE- 141 | 4.09 | 0 | Hydrophobic |
| F7 | CE | MET- 143 | 3.73 | 0 | Hydrophobic |
| C1 | SD | MET- 143 | 3.63 | 0 | Hydrophobic |
| N26 | OD2 | ASP- 190 | 2.72 | 132.04 | H-Bond (Ligand Donor) |
| N26 | OD2 | ASP- 190 | 2.72 | 0 | Ionic (Ligand Cationic) |
| O24 | ND2 | ASN- 195 | 3.23 | 151.52 | H-Bond (Protein Donor) |
| C5 | CB | ASP- 208 | 4.5 | 0 | Hydrophobic |
| C22 | CB | ASP- 208 | 4.3 | 0 | Hydrophobic |
| I8 | CZ | PHE- 209 | 4.05 | 0 | Hydrophobic |
| C4 | CG2 | VAL- 211 | 4.25 | 0 | Hydrophobic |
| F16 | CG2 | VAL- 211 | 3.28 | 0 | Hydrophobic |
| F17 | CB | SER- 212 | 3.65 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 215 | 3.35 | 0 | Hydrophobic |
| C13 | CG1 | ILE- 216 | 4.32 | 0 | Hydrophobic |
| C14 | SD | MET- 219 | 4.21 | 0 | Hydrophobic |
| C30 | SD | MET- 219 | 4.11 | 0 | Hydrophobic |
| C29 | CG | MET- 219 | 4.48 | 0 | Hydrophobic |
| C29 | CB | PHE- 223 | 4.23 | 0 | Hydrophobic |
| O24 | O2G | ACP- 1383 | 2.74 | 176.68 | H-Bond (Ligand Donor) |
| N26 | O3G | ACP- 1383 | 3.14 | 0 | Ionic (Ligand Cationic) |
