sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.700 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 |
|---|---|
| D | 100 % |
| B-Factor: | 29.964 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | CL |
| Ligandability | Volume (Å3) |
|---|---|
| 1.095 | 482.625 |
| % Hydrophobic | % Polar |
|---|---|
| 52.45 | 47.55 |
| According to VolSite | |
| HET Code: | COA |
|---|---|
| Formula: | C21H32N7O16P3S |
| Molecular weight: | 763.502 g/mol |
| DrugBank ID: | DB01992 |
| Buried Surface Area: | 35.6 % |
| 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 |
|---|---|---|
| -47.3316 | -5.51119 | 54.4251 |
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 | CB | SER- 93 | 4.15 | 0 | Hydrophobic |
| C6P | CD1 | LEU- 128 | 4.26 | 0 | Hydrophobic |
| O5P | NE2 | GLN- 151 | 2.7 | 138.65 | H-Bond (Protein Donor) |
| CDP | CZ | PHE- 152 | 3.9 | 0 | Hydrophobic |
| CEP | CE1 | PHE- 152 | 4.35 | 0 | Hydrophobic |
| DuAr | CZ | ARG- 221 | 3.56 | 166.51 | Pi/Cation |
| N6A | OG1 | THR- 223 | 3.03 | 149.39 | H-Bond (Ligand Donor) |
| C1B | CD2 | LEU- 231 | 3.91 | 0 | Hydrophobic |
| CDP | CG2 | VAL- 234 | 4.15 | 0 | Hydrophobic |
| CEP | CG2 | VAL- 234 | 4.25 | 0 | Hydrophobic |
| C5B | CB | ALA- 242 | 3.82 | 0 | Hydrophobic |
| CCP | CB | ALA- 242 | 3.96 | 0 | Hydrophobic |
| CEP | CB | ALA- 242 | 4.27 | 0 | Hydrophobic |
| CEP | CB | SER- 245 | 3.81 | 0 | Hydrophobic |
| N8P | O | SER- 246 | 2.88 | 155.8 | H-Bond (Ligand Donor) |
| CAP | CD1 | ILE- 248 | 3.93 | 0 | Hydrophobic |
| C6P | CG1 | ILE- 248 | 3.82 | 0 | Hydrophobic |
| S1P | CB | ALA- 317 | 3.65 | 0 | Hydrophobic |
