sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.950 Å
X-ray
2007-12-29
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 4.550 | 4.550 | 4.550 | 0.000 | 4.550 | 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: | 18.448 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.350 | 2210.625 |
| % Hydrophobic | % Polar |
|---|---|
| 58.78 | 41.22 |
| According to VolSite | |
| HET Code: | DBE |
|---|---|
| Formula: | C13H10O3 |
| Molecular weight: | 214.217 g/mol |
| DrugBank ID: | DB07635 |
| Buried Surface Area: | 69.84 % |
| Polar Surface area: | 57.53 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 17.7751 | 43.0987 | 38.5272 |
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 |
| O24 | OE1 | GLU- 308 | 2.94 | 155.2 | H-Bond (Ligand Donor) |
| C17 | CG | LYS- 312 | 3.64 | 0 | Hydrophobic |
| C5 | CB | PHE- 387 | 3.67 | 0 | Hydrophobic |
| DuAr | CZ | ARG- 393 | 3.9 | 26.31 | Pi/Cation |
| C6 | CD | ARG- 393 | 3.75 | 0 | Hydrophobic |
| C5 | CB | ALA- 397 | 3.84 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 401 | 4.43 | 0 | Hydrophobic |
| C16 | CD1 | ILE- 401 | 3.54 | 0 | Hydrophobic |
| O23 | O | HOH- 2436 | 3.3 | 125.06 | H-Bond (Protein Donor) |
