sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.500 Å
X-ray
2007-12-19
| Name: | 3-hydroxyisobutyryl-CoA hydrolase, mitochondrial |
|---|---|
| ID: | HIBCH_HUMAN |
| AC: | Q6NVY1 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 3.1.2.4 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 12.544 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.043 | 489.375 |
| % Hydrophobic | % Polar |
|---|---|
| 57.24 | 42.76 |
| According to VolSite | |
| HET Code: | QUE |
|---|---|
| Formula: | C15H8O7 |
| Molecular weight: | 300.220 g/mol |
| DrugBank ID: | DB04216 |
| Buried Surface Area: | 58.48 % |
| Polar Surface area: | 133.11 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 44.0099 | 0.527045 | 11.6413 |
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 |
| C18 | CB | LEU- 57 | 4.25 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 57 | 3.75 | 0 | Hydrophobic |
| C19 | CB | ALA- 59 | 3.88 | 0 | Hydrophobic |
| C19 | CB | ALA- 96 | 4.01 | 0 | Hydrophobic |
| O27 | O | GLY- 98 | 2.6 | 145.56 | H-Bond (Ligand Donor) |
| C2 | CD1 | ILE- 100 | 3.85 | 0 | Hydrophobic |
| C5 | CG | PRO- 168 | 4.24 | 0 | Hydrophobic |
| C1 | CG | PRO- 168 | 3.52 | 0 | Hydrophobic |
| C2 | CG | PRO- 168 | 3.67 | 0 | Hydrophobic |
| C2 | CG1 | ILE- 172 | 3.88 | 0 | Hydrophobic |
| C1 | CG2 | ILE- 172 | 3.53 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 349 | 3.97 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 350 | 4.09 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 350 | 3.58 | 0 | Hydrophobic |
