sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2013-09-19
| Name: | 3-oxoacyl-ACP synthase |
|---|---|
| ID: | I6Y8T4_MYCTU |
| AC: | I6Y8T4 |
| Organism: | Mycobacterium tuberculosis |
| Reign: | Bacteria |
| TaxID: | 83332 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 12.412 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.353 | 432.000 |
| % Hydrophobic | % Polar |
|---|---|
| 60.16 | 39.84 |
| According to VolSite | |
| HET Code: | TLH |
|---|---|
| Formula: | C12H10F3O3S |
| Molecular weight: | 291.266 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 75.16 % |
| Polar Surface area: | 82.5 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 0 |
| Rings: | 1 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -6.46668 | -22.0705 | 7.15674 |
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 |
| O1 | NE2 | GLN- 171 | 3.03 | 127.18 | H-Bond (Protein Donor) |
| F2 | CB | ALA- 215 | 4.28 | 0 | Hydrophobic |
| F | CB | ALA- 215 | 3.8 | 0 | Hydrophobic |
| F2 | CD1 | PHE- 237 | 3.46 | 0 | Hydrophobic |
| C6 | CG | PRO- 280 | 3.86 | 0 | Hydrophobic |
| C3 | CB | PRO- 280 | 4.03 | 0 | Hydrophobic |
| O | NE2 | HIS- 311 | 2.81 | 167.16 | H-Bond (Protein Donor) |
| F1 | CB | THR- 313 | 3.67 | 0 | Hydrophobic |
| F1 | CB | THR- 315 | 3.79 | 0 | Hydrophobic |
| F2 | CG2 | THR- 315 | 3.52 | 0 | Hydrophobic |
| O | NE2 | HIS- 345 | 2.91 | 165.65 | H-Bond (Protein Donor) |
| S | CB | PHE- 402 | 3.91 | 0 | Hydrophobic |
| C3 | CB | PHE- 402 | 3.66 | 0 | Hydrophobic |
| F | CZ | PHE- 404 | 3.66 | 0 | Hydrophobic |
| C5 | CE1 | PHE- 404 | 4.37 | 0 | Hydrophobic |
