sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.590 Å
X-ray
2004-05-16
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.400 | 6.400 | 6.400 | 0.000 | 6.400 | 1 |
| 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 | 45 % |
| B | 55 % |
| B-Factor: | 18.854 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 3 |
| Water Molecules: | 2 |
| Cofactors: | FAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.028 | 901.125 |
| % Hydrophobic | % Polar |
|---|---|
| 50.56 | 49.44 |
| According to VolSite | |
| HET Code: | 1TB |
|---|---|
| Formula: | C15H17N5O6S |
| Molecular weight: | 395.390 g/mol |
| DrugBank ID: | DB03656 |
| Buried Surface Area: | 69.62 % |
| Polar Surface area: | 149.05 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 9 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -9.16852 | 103.837 | 55.478 |
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 | 0 | Hydrophobic |
| C6 | CG1 | VAL- 191 | 3.75 | 0 | Hydrophobic |
| C1 | CB | VAL- 191 | 4.4 | 0 | Hydrophobic |
| C2 | CG | PRO- 192 | 4.16 | 0 | Hydrophobic |
| C5 | CB | ALA- 195 | 4.02 | 0 | Hydrophobic |
| C5 | CB | ALA- 200 | 3.6 | 0 | Hydrophobic |
| C13 | CD2 | PHE- 201 | 3.88 | 0 | Hydrophobic |
| C5' | CE2 | PHE- 201 | 4.27 | 0 | Hydrophobic |
| C6 | CB | PHE- 201 | 4.11 | 0 | Hydrophobic |
| C13 | CB | GLN- 202 | 4.24 | 0 | Hydrophobic |
| O7B | NZ | LYS- 251 | 3.48 | 123.13 | H-Bond (Protein Donor) |
| C5' | SD | MET- 354 | 3.7 | 0 | Hydrophobic |
| C4 | CB | ASP- 379 | 4.14 | 0 | Hydrophobic |
| O9 | NH2 | ARG- 380 | 3.07 | 140.8 | H-Bond (Protein Donor) |
| O9 | NH1 | ARG- 380 | 2.87 | 152.09 | H-Bond (Protein Donor) |
| N3' | NH1 | ARG- 380 | 3.08 | 129.75 | H-Bond (Protein Donor) |
| O4' | NH1 | ARG- 380 | 3.12 | 125.04 | H-Bond (Protein Donor) |
| C5' | CG | MET- 582 | 4.12 | 0 | Hydrophobic |
| C7' | CG | MET- 582 | 4.32 | 0 | Hydrophobic |
| C7' | CG2 | VAL- 583 | 3.8 | 0 | Hydrophobic |
| C7' | CB | TRP- 586 | 4.3 | 0 | Hydrophobic |
| DuAr | DuAr | TRP- 586 | 3.76 | 0 | Aromatic Face/Face |
| C5' | C7M | FAD- 701 | 3.56 | 0 | Hydrophobic |
