sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.550 Å
X-ray
2004-08-18
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 4.000 | 4.000 | 4.000 | 0.000 | 4.000 | 1 |
| 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: | 23.041 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.286 | 1282.500 |
| % Hydrophobic | % Polar |
|---|---|
| 50.00 | 50.00 |
| According to VolSite | |
| HET Code: | ESL |
|---|---|
| Formula: | C18H24O3 |
| Molecular weight: | 288.381 g/mol |
| DrugBank ID: | DB04573 |
| Buried Surface Area: | 65.99 % |
| Polar Surface area: | 60.69 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| -16.684 | -1.74281 | 69.4286 |
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 |
| C6 | CD2 | TYR- 76 | 3.68 | 0 | Hydrophobic |
| C20 | CE1 | TYR- 76 | 3.43 | 0 | Hydrophobic |
| C3 | CE2 | TYR- 76 | 3.41 | 0 | Hydrophobic |
| C15 | CE1 | PHE- 78 | 4.3 | 0 | Hydrophobic |
| C9 | CE | MET- 79 | 4.17 | 0 | Hydrophobic |
| C14 | SD | MET- 79 | 4.47 | 0 | Hydrophobic |
| C9 | CZ | PHE- 83 | 3.93 | 0 | Hydrophobic |
| C14 | CD1 | PHE- 255 | 3.86 | 0 | Hydrophobic |
| C15 | CE1 | PHE- 255 | 4.01 | 0 | Hydrophobic |
| C10 | CB | ALA- 256 | 4.12 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 321 | 3.94 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 321 | 3.74 | 0 | Hydrophobic |
| C20 | CD2 | LEU- 321 | 3.61 | 0 | Hydrophobic |
| O3 | O | MET- 433 | 2.63 | 165.54 | H-Bond (Ligand Donor) |
| C15 | CG2 | VAL- 434 | 4.27 | 0 | Hydrophobic |
| O2 | O | HOH- 629 | 2.54 | 179.96 | H-Bond (Protein Donor) |
