sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2009-09-02
| Name: | Steroid C26-monooxygenase |
|---|---|
| ID: | CP125_MYCTU |
| AC: | P9WPP1 |
| Organism: | Mycobacterium tuberculosis |
| Reign: | Bacteria |
| TaxID: | 83332 |
| EC Number: | 1.14.13.141 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 19.641 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.360 | 759.375 |
| % Hydrophobic | % Polar |
|---|---|
| 61.33 | 38.67 |
| According to VolSite | |
| HET Code: | ASD |
|---|---|
| Formula: | C19H26O2 |
| Molecular weight: | 286.409 g/mol |
| DrugBank ID: | DB01536 |
| Buried Surface Area: | 61.48 % |
| Polar Surface area: | 34.14 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 20.2004 | 40.7354 | -2.27443 |
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 |
| C16 | CG2 | VAL- 111 | 4.01 | 0 | Hydrophobic |
| C12 | CG1 | VAL- 111 | 3.84 | 0 | Hydrophobic |
| C7 | CB | GLN- 112 | 4.01 | 0 | Hydrophobic |
| C9 | CG | GLN- 112 | 4.17 | 0 | Hydrophobic |
| C16 | CB | PHE- 114 | 3.82 | 0 | Hydrophobic |
| C15 | CG1 | VAL- 115 | 3.83 | 0 | Hydrophobic |
| C7 | CG1 | VAL- 115 | 3.82 | 0 | Hydrophobic |
| C19 | CG | MET- 200 | 3.9 | 0 | Hydrophobic |
| O1 | N | GLY- 202 | 3.13 | 176.68 | H-Bond (Protein Donor) |
| C2 | CB | PRO- 213 | 3.95 | 0 | Hydrophobic |
| C12 | CD | LYS- 214 | 4.49 | 0 | Hydrophobic |
| C18 | CB | SER- 217 | 3.44 | 0 | Hydrophobic |
| C19 | CB | SER- 217 | 4.31 | 0 | Hydrophobic |
| C11 | CB | SER- 217 | 4.05 | 0 | Hydrophobic |
| C18 | CD1 | ILE- 221 | 3.91 | 0 | Hydrophobic |
| C16 | CE1 | PHE- 260 | 4.26 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 263 | 4.12 | 0 | Hydrophobic |
| C19 | CG1 | VAL- 263 | 4.01 | 0 | Hydrophobic |
| C8 | CG1 | VAL- 263 | 3.96 | 0 | Hydrophobic |
| C19 | CG1 | VAL- 267 | 4.17 | 0 | Hydrophobic |
| C6 | CG1 | VAL- 267 | 3.98 | 0 | Hydrophobic |
