sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.900 Å
X-ray
2012-12-13
| Name: | Mitogen-activated protein kinase kinase kinase 14 |
|---|---|
| ID: | M3K14_HUMAN |
| AC: | Q99558 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.25 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 5 % |
| D | 95 % |
| B-Factor: | 30.621 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.453 | 1167.750 |
| % Hydrophobic | % Polar |
|---|---|
| 49.42 | 50.58 |
| According to VolSite | |
| HET Code: | 13V |
|---|---|
| Formula: | C20H22N4O3 |
| Molecular weight: | 366.414 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 73.26 % |
| Polar Surface area: | 106.28 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -10.7479 | -24.2224 | 44.147 |
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 |
| C18 | CG | ARG- 408 | 3.32 | 0 | Hydrophobic |
| C19 | CB | ARG- 408 | 3.93 | 0 | Hydrophobic |
| C20 | CB | ARG- 408 | 3.98 | 0 | Hydrophobic |
| C9 | CG2 | VAL- 414 | 3.69 | 0 | Hydrophobic |
| C3 | CD | LYS- 429 | 4.16 | 0 | Hydrophobic |
| C5 | CD | LYS- 429 | 3.7 | 0 | Hydrophobic |
| O1 | OE2 | GLU- 440 | 2.98 | 148.67 | H-Bond (Ligand Donor) |
| C3 | CG | GLU- 440 | 4.28 | 0 | Hydrophobic |
| C2 | SG | CYS- 444 | 4.11 | 0 | Hydrophobic |
| C2 | CG2 | VAL- 453 | 3.76 | 0 | Hydrophobic |
| C3 | CG2 | ILE- 467 | 3.42 | 0 | Hydrophobic |
| C5 | CE | MET- 469 | 3.52 | 0 | Hydrophobic |
| C2 | SD | MET- 469 | 3.54 | 0 | Hydrophobic |
| N3 | O | GLU- 470 | 2.96 | 174.22 | H-Bond (Ligand Donor) |
| N4 | N | LEU- 472 | 3.12 | 175.89 | H-Bond (Protein Donor) |
| C19 | CB | SER- 476 | 4.08 | 0 | Hydrophobic |
| C20 | CB | SER- 476 | 3.81 | 0 | Hydrophobic |
| C17 | CG | LEU- 522 | 4.1 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 522 | 4.15 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 522 | 4.32 | 0 | Hydrophobic |
| C5 | CB | CYS- 533 | 4.03 | 0 | Hydrophobic |
| C13 | SG | CYS- 533 | 3.62 | 0 | Hydrophobic |
| C7 | CB | ASP- 534 | 3.58 | 0 | Hydrophobic |
| O1 | N | PHE- 535 | 3.02 | 168.69 | H-Bond (Protein Donor) |
| C2 | CD1 | PHE- 535 | 3.62 | 0 | Hydrophobic |
