sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.150 Å
X-ray
1999-02-10
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 10.330 | 10.330 | 10.330 | 0.000 | 10.340 | 3 |
| Name: | Scytalone dehydratase |
|---|---|
| ID: | SCYD_MAGO7 |
| AC: | P56221 |
| Organism: | Magnaporthe oryzae |
| Reign: | Eukaryota |
| TaxID: | 242507 |
| EC Number: | 4.2.1.94 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 100 % |
| B-Factor: | 39.907 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.817 | 327.375 |
| % Hydrophobic | % Polar |
|---|---|
| 76.29 | 23.71 |
| According to VolSite | |
| HET Code: | BFS |
|---|---|
| Formula: | C15H13BrFNO2 |
| Molecular weight: | 338.172 g/mol |
| DrugBank ID: | DB02880 |
| Buried Surface Area: | 73.69 % |
| Polar Surface area: | 49.33 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 118.278 | 74.5203 | 10.3132 |
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 |
| CE2 | CE2 | TYR- 30 | 3.58 | 0 | Hydrophobic |
| BR4 | CZ | PHE- 53 | 4.29 | 0 | Hydrophobic |
| C5' | CZ | PHE- 53 | 3.29 | 0 | Hydrophobic |
| BR4 | CD2 | LEU- 54 | 4.02 | 0 | Hydrophobic |
| C2' | CE | MET- 69 | 4.19 | 0 | Hydrophobic |
| CE2 | CG1 | VAL- 75 | 3.74 | 0 | Hydrophobic |
| BR4 | CG2 | VAL- 75 | 4.42 | 0 | Hydrophobic |
| C1' | CG1 | VAL- 75 | 3.75 | 0 | Hydrophobic |
| CE2 | CG | LEU- 76 | 3.65 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 106 | 3.65 | 0 | Hydrophobic |
| F5 | CB | VAL- 108 | 3.86 | 0 | Hydrophobic |
| C4 | CG2 | VAL- 108 | 3.56 | 0 | Hydrophobic |
| C5 | CB | ALA- 127 | 4.2 | 0 | Hydrophobic |
| C4 | CB | SER- 129 | 4.45 | 0 | Hydrophobic |
| O2 | ND2 | ASN- 131 | 3.23 | 173.66 | H-Bond (Protein Donor) |
| C2 | CB | PRO- 149 | 3.95 | 0 | Hydrophobic |
| F5 | CD1 | ILE- 151 | 3.94 | 0 | Hydrophobic |
| F5 | CE1 | PHE- 158 | 3.2 | 0 | Hydrophobic |
