sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.560 Å
X-ray
2008-08-12
| Name: | Lanosterol 14-alpha demethylase |
|---|---|
| ID: | CP51_MYCTU |
| AC: | P9WPP9 |
| Organism: | Mycobacterium tuberculosis |
| Reign: | Bacteria |
| TaxID: | 83332 |
| EC Number: | 1.14.13.70 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 13.642 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.662 | 1846.125 |
| % Hydrophobic | % Polar |
|---|---|
| 54.11 | 45.89 |
| According to VolSite | |
| HET Code: | CMW |
|---|---|
| Formula: | C16H19N3O4S |
| Molecular weight: | 349.405 g/mol |
| DrugBank ID: | DB07572 |
| Buried Surface Area: | 74.23 % |
| Polar Surface area: | 105.77 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| -18.6288 | -3.12833 | 67.7094 |
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 | TYR- 76 | 3.88 | 0 | Hydrophobic |
| C8 | CG | TYR- 76 | 3.61 | 0 | Hydrophobic |
| C9 | CD2 | TYR- 76 | 3.45 | 0 | Hydrophobic |
| C7 | CZ | PHE- 78 | 4.02 | 0 | Hydrophobic |
| C7 | CG | MET- 79 | 4.05 | 0 | Hydrophobic |
| C14 | CE1 | PHE- 83 | 3.98 | 0 | Hydrophobic |
| C11 | CD | LYS- 97 | 4.41 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 100 | 3.48 | 0 | Hydrophobic |
| C4 | CB | ALA- 256 | 3.72 | 0 | Hydrophobic |
| C1 | CB | ALA- 256 | 4.49 | 0 | Hydrophobic |
| C15 | CB | ALA- 256 | 3.89 | 0 | Hydrophobic |
| N2 | NE2 | HIS- 259 | 2.84 | 172.87 | H-Bond (Ligand Donor) |
| C4 | CG2 | THR- 260 | 3.49 | 0 | Hydrophobic |
| C4 | CD1 | LEU- 321 | 3.83 | 0 | Hydrophobic |
| C1 | CD2 | LEU- 321 | 3.68 | 0 | Hydrophobic |
