sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.280 Å
X-ray
2012-07-12
| Name: | Probable propionyl-CoA carboxylase beta chain 6 |
|---|---|
| ID: | PCC6_MYCTU |
| AC: | P9WQH5 |
| Organism: | Mycobacterium tuberculosis |
| Reign: | Bacteria |
| TaxID: | 83332 |
| EC Number: | 6.4.1.3 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 54 % |
| B | 46 % |
| B-Factor: | 36.669 |
|---|---|
| Number of residues: | 43 |
| Including | |
| Standard Amino Acids: | 41 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.401 | 1377.000 |
| % Hydrophobic | % Polar |
|---|---|
| 55.39 | 44.61 |
| According to VolSite | |
| HET Code: | H1L |
|---|---|
| Formula: | C15H10ClF3NO4 |
| Molecular weight: | 360.692 g/mol |
| DrugBank ID: | DB07870 |
| Buried Surface Area: | 68.75 % |
| Polar Surface area: | 71.48 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -33.2248 | -25.487 | 22.8191 |
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 |
| O1A | N | ALA- 99 | 2.9 | 158.46 | H-Bond (Protein Donor) |
| C2A | CB | ALA- 99 | 3.51 | 0 | Hydrophobic |
| C2A | CD1 | LEU- 108 | 3.47 | 0 | Hydrophobic |
| C2A | CG2 | VAL- 111 | 3.99 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 111 | 4.2 | 0 | Hydrophobic |
| O1A | N | GLY- 138 | 2.85 | 169.9 | H-Bond (Protein Donor) |
| CL1 | CD1 | TYR- 141 | 3.49 | 0 | Hydrophobic |
| C14 | CE1 | TYR- 141 | 3.33 | 0 | Hydrophobic |
| C5 | CB | TYR- 141 | 3.51 | 0 | Hydrophobic |
| CL1 | CG1 | VAL- 159 | 4.24 | 0 | Hydrophobic |
| F3 | CD1 | LEU- 295 | 3.31 | 0 | Hydrophobic |
| CL1 | CE1 | TYR- 326 | 3.53 | 0 | Hydrophobic |
| C13 | CB | TYR- 326 | 4.19 | 0 | Hydrophobic |
| F3 | CB | TYR- 326 | 3.54 | 0 | Hydrophobic |
| DuAr | DuAr | TYR- 326 | 3.79 | 0 | Aromatic Face/Face |
| F1 | CG2 | VAL- 337 | 3.46 | 0 | Hydrophobic |
| CL1 | CG2 | VAL- 338 | 4.09 | 0 | Hydrophobic |
| F3 | CB | ALA- 367 | 4.47 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 369 | 4.22 | 0 | Hydrophobic |
| F2 | CB | ALA- 370 | 3.47 | 0 | Hydrophobic |
