sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2004-05-16
| Name: | Acetolactate synthase catalytic subunit, mitochondrial |
|---|---|
| ID: | ILVB_YEAST |
| AC: | P07342 |
| Organism: | Saccharomyces cerevisiae |
| Reign: | Eukaryota |
| TaxID: | 559292 |
| EC Number: | 2.2.1.6 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 40 % |
| B | 60 % |
| B-Factor: | 24.433 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 3 |
| Water Molecules: | 1 |
| Cofactors: | FAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.212 | 378.000 |
| % Hydrophobic | % Polar |
|---|---|
| 58.04 | 41.96 |
| According to VolSite | |
| HET Code: | 1MM |
|---|---|
| Formula: | C14H15N5O6S |
| Molecular weight: | 381.364 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 68.36 % |
| Polar Surface area: | 157.84 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 9 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 144.939 | 72.1171 | 56.759 |
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 |
| C13 | CB | ALA- 117 | 4.05 | 0 | Hydrophobic |
| C7' | CD1 | LEU- 119 | 4.37 | 0 | Hydrophobic |
| C6 | CG1 | VAL- 191 | 3.55 | 0 | Hydrophobic |
| C2 | CG | PRO- 192 | 3.99 | 0 | Hydrophobic |
| C5 | CB | ALA- 195 | 3.91 | 0 | Hydrophobic |
| C5 | CB | ALA- 200 | 3.76 | 0 | Hydrophobic |
| C13 | CD2 | PHE- 201 | 4.01 | 0 | Hydrophobic |
| C5' | CE2 | PHE- 201 | 4.17 | 0 | Hydrophobic |
| C6 | CB | PHE- 201 | 4.21 | 0 | Hydrophobic |
| C13 | CB | GLN- 202 | 4.45 | 0 | Hydrophobic |
| C5' | SD | MET- 354 | 3.68 | 0 | Hydrophobic |
| C4 | CB | ASP- 379 | 4.46 | 0 | Hydrophobic |
| N3' | NH1 | ARG- 380 | 3.1 | 123.54 | H-Bond (Protein Donor) |
| O9 | NH2 | ARG- 380 | 3.06 | 141.86 | H-Bond (Protein Donor) |
| O9 | NH1 | ARG- 380 | 2.94 | 148.76 | H-Bond (Protein Donor) |
| O4' | NH1 | ARG- 380 | 3.17 | 125.46 | H-Bond (Protein Donor) |
| C5' | SD | MET- 582 | 4.15 | 0 | Hydrophobic |
| C7' | CG2 | VAL- 583 | 3.95 | 0 | Hydrophobic |
| C7' | CB | TRP- 586 | 4.14 | 0 | Hydrophobic |
| DuAr | DuAr | TRP- 586 | 3.75 | 0 | Aromatic Face/Face |
| C5' | C7M | FAD- 701 | 3.55 | 0 | Hydrophobic |
