sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.000 Å
X-ray
2014-08-13
| Name: | Steroid 3-ketoacyl-CoA thiolase |
|---|---|
| ID: | I6XHI4_MYCTU |
| AC: | I6XHI4 |
| Organism: | Mycobacterium tuberculosis |
| Reign: | Bacteria |
| TaxID: | 83332 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| H | 100 % |
| B-Factor: | 50.715 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.216 | 783.000 |
| % Hydrophobic | % Polar |
|---|---|
| 39.66 | 60.34 |
| According to VolSite | |
| HET Code: | COA |
|---|---|
| Formula: | C21H32N7O16P3S |
| Molecular weight: | 763.502 g/mol |
| DrugBank ID: | DB01992 |
| Buried Surface Area: | 33.64 % |
| Polar Surface area: | 426.11 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 21 |
| H-Bond Donors: | 6 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 4 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 3 |
| Rotatable Bonds: | 18 |
| X | Y | Z |
|---|---|---|
| -13.0735 | 6.13335 | 86.3378 |
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 |
| S1P | C2A | OAS- 93 | 4.16 | 0 | Hydrophobic |
| C6P | CD1 | LEU- 128 | 4.12 | 0 | Hydrophobic |
| C2P | CD2 | LEU- 128 | 3.65 | 0 | Hydrophobic |
| CDP | CZ | PHE- 152 | 3.8 | 0 | Hydrophobic |
| CEP | CZ | PHE- 152 | 4.34 | 0 | Hydrophobic |
| C6P | CZ | PHE- 152 | 4.26 | 0 | Hydrophobic |
| C1B | CD2 | LEU- 231 | 3.38 | 0 | Hydrophobic |
| C4B | CD2 | LEU- 231 | 4.23 | 0 | Hydrophobic |
| CDP | CG2 | VAL- 234 | 3.66 | 0 | Hydrophobic |
| CCP | CB | ALA- 242 | 3.89 | 0 | Hydrophobic |
| C5B | CB | ALA- 242 | 3.21 | 0 | Hydrophobic |
| CDP | CB | SER- 245 | 4.44 | 0 | Hydrophobic |
| OAP | O | SER- 246 | 2.6 | 127.93 | H-Bond (Ligand Donor) |
| N8P | O | SER- 246 | 3.3 | 165.55 | H-Bond (Ligand Donor) |
| CAP | CD1 | ILE- 248 | 4.18 | 0 | Hydrophobic |
| C2P | CG2 | VAL- 349 | 3.85 | 0 | Hydrophobic |
| S1P | CG1 | VAL- 349 | 4.05 | 0 | Hydrophobic |
