sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2007-05-18
| Name: | Serine/threonine-protein kinase PknG |
|---|---|
| ID: | PKNG_MYCTU |
| AC: | P9WI73 |
| Organism: | Mycobacterium tuberculosis |
| Reign: | Bacteria |
| TaxID: | 83332 |
| EC Number: | 2.7.11.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 43.505 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.130 | 442.125 |
| % Hydrophobic | % Polar |
|---|---|
| 53.44 | 46.56 |
| According to VolSite | |
| HET Code: | AXX |
|---|---|
| Formula: | C13H16N2O2S |
| Molecular weight: | 264.343 g/mol |
| DrugBank ID: | DB07398 |
| Buried Surface Area: | 71.36 % |
| Polar Surface area: | 100.43 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 21.9708 | -10.3211 | -4.06556 |
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 |
| C1 | CD1 | ILE- 86 | 4.3 | 0 | Hydrophobic |
| C3 | CB | ALA- 91 | 3.56 | 0 | Hydrophobic |
| C3 | CB | ILE- 157 | 4.12 | 0 | Hydrophobic |
| S11 | CB | ALA- 158 | 3.96 | 0 | Hydrophobic |
| C18 | CG1 | ILE- 165 | 3.88 | 0 | Hydrophobic |
| C16 | CD1 | ILE- 165 | 4.45 | 0 | Hydrophobic |
| C15 | CG1 | VAL- 179 | 4.38 | 0 | Hydrophobic |
| C16 | CD | LYS- 181 | 4.17 | 0 | Hydrophobic |
| C16 | CE | MET- 232 | 4.01 | 0 | Hydrophobic |
| C15 | SD | MET- 232 | 3.62 | 0 | Hydrophobic |
| N14 | O | GLU- 233 | 3.01 | 170.52 | H-Bond (Ligand Donor) |
| C3 | CE1 | TYR- 234 | 4.01 | 0 | Hydrophobic |
| N6 | O | VAL- 235 | 3.22 | 124.93 | H-Bond (Ligand Donor) |
| O13 | N | VAL- 235 | 2.88 | 168.38 | H-Bond (Protein Donor) |
| S11 | CD1 | ILE- 292 | 3.99 | 0 | Hydrophobic |
| C15 | CB | ILE- 292 | 4.34 | 0 | Hydrophobic |
| C18 | CD1 | ILE- 292 | 4.18 | 0 | Hydrophobic |
| C17 | CB | ASP- 293 | 4.11 | 0 | Hydrophobic |
