sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.530 Å
X-ray
2006-03-16
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 5.300 | 5.300 | 5.300 | 0.000 | 5.300 | 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: | 21.818 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 4 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.360 | 536.625 |
| % Hydrophobic | % Polar |
|---|---|
| 55.35 | 44.65 |
| According to VolSite | |
| HET Code: | 1CM |
|---|---|
| Formula: | C15H16N2O |
| Molecular weight: | 240.300 g/mol |
| DrugBank ID: | DB06890 |
| Buried Surface Area: | 65.65 % |
| Polar Surface area: | 41.99 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -15.1065 | -2.03567 | 68.7478 |
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 |
| C31 | CD2 | TYR- 76 | 4.31 | 0 | Hydrophobic |
| C33 | CE1 | TYR- 76 | 3.48 | 0 | Hydrophobic |
| C36 | CE1 | PHE- 78 | 4.24 | 0 | Hydrophobic |
| C36 | SD | MET- 79 | 3.47 | 0 | Hydrophobic |
| C35 | CG | MET- 79 | 3.49 | 0 | Hydrophobic |
| C35 | CZ | PHE- 83 | 4.21 | 0 | Hydrophobic |
| C36 | CE1 | PHE- 255 | 3.78 | 0 | Hydrophobic |
| C35 | CD1 | PHE- 255 | 3.95 | 0 | Hydrophobic |
| C13 | CB | ALA- 256 | 3.9 | 0 | Hydrophobic |
| C13 | CG2 | THR- 260 | 3.8 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 321 | 3.87 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 321 | 3.84 | 0 | Hydrophobic |
| C11 | CD2 | LEU- 321 | 3.86 | 0 | Hydrophobic |
| C41 | CD2 | LEU- 321 | 3.66 | 0 | Hydrophobic |
| C42 | CB | MET- 433 | 4.19 | 0 | Hydrophobic |
| C41 | CG2 | VAL- 434 | 3.98 | 0 | Hydrophobic |
| N21 | O | HOH- 2209 | 2.73 | 134 | H-Bond (Ligand Donor) |
