sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2002-10-14
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.480 | 8.480 | 8.480 | 0.000 | 8.480 | 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 | 44 % |
| B | 56 % |
| B-Factor: | 20.043 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 2 |
| Cofactors: | FAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.977 | 853.875 |
| % Hydrophobic | % Polar |
|---|---|
| 50.59 | 49.41 |
| According to VolSite | |
| HET Code: | CIE |
|---|---|
| Formula: | C15H15ClN4O6S |
| Molecular weight: | 414.821 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 69.45 % |
| Polar Surface area: | 144.95 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -9.27948 | 103.421 | 55.2018 |
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 |
| C9 | CB | ALA- 117 | 4.04 | 0 | Hydrophobic |
| CL4' | CD1 | LEU- 119 | 4.09 | 0 | Hydrophobic |
| C5 | CB | VAL- 191 | 4.48 | 0 | Hydrophobic |
| C6 | CG1 | VAL- 191 | 3.61 | 0 | Hydrophobic |
| C2 | CG | PRO- 192 | 4.18 | 0 | Hydrophobic |
| C5 | CB | ALA- 195 | 3.93 | 0 | Hydrophobic |
| C5 | CB | ALA- 200 | 3.7 | 0 | Hydrophobic |
| C6 | CB | PHE- 201 | 4.43 | 0 | Hydrophobic |
| C9 | CD2 | PHE- 201 | 4.45 | 0 | Hydrophobic |
| C10 | CE2 | PHE- 201 | 3.5 | 0 | Hydrophobic |
| C8' | CE2 | PHE- 201 | 4.36 | 0 | Hydrophobic |
| C10 | CG | GLN- 202 | 4.17 | 0 | Hydrophobic |
| OBB | NZ | LYS- 251 | 3.33 | 148.82 | H-Bond (Protein Donor) |
| C8' | SD | MET- 354 | 3.46 | 0 | Hydrophobic |
| C4 | CB | ASP- 379 | 4.25 | 0 | Hydrophobic |
| O13 | NH2 | ARG- 380 | 3.09 | 138.97 | H-Bond (Protein Donor) |
| O13 | NH1 | ARG- 380 | 2.83 | 154.18 | H-Bond (Protein Donor) |
| N1' | NH1 | ARG- 380 | 3.13 | 121.97 | H-Bond (Protein Donor) |
| O7' | NH1 | ARG- 380 | 3.27 | 127.57 | H-Bond (Protein Donor) |
| C5' | CG | MET- 582 | 4.05 | 0 | Hydrophobic |
| C8' | CG | MET- 582 | 4.13 | 0 | Hydrophobic |
| CL4' | CG2 | VAL- 583 | 3.83 | 0 | Hydrophobic |
| CL4' | CB | TRP- 586 | 3.95 | 0 | Hydrophobic |
| DuAr | DuAr | TRP- 586 | 3.69 | 0 | Aromatic Face/Face |
| C8' | C7M | FAD- 701 | 3.42 | 0 | Hydrophobic |
