sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.900 Å
X-ray
1994-08-19
| 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 |
|---|---|
| A | 100 % |
| B-Factor: | 4.996 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.827 | 317.250 |
| % Hydrophobic | % Polar |
|---|---|
| 73.40 | 26.60 |
| According to VolSite | |
| HET Code: | BFS |
|---|---|
| Formula: | C15H13BrFNO2 |
| Molecular weight: | 338.172 g/mol |
| DrugBank ID: | DB02880 |
| Buried Surface Area: | 69.76 % |
| 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 |
|---|---|---|
| 30.0073 | 36.8796 | 22.5875 |
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 | 3.87 | 0 | Hydrophobic |
| BR4 | CE1 | PHE- 53 | 4.42 | 0 | Hydrophobic |
| CE2 | CG1 | VAL- 70 | 4.19 | 0 | Hydrophobic |
| C6' | CG1 | VAL- 70 | 4.48 | 0 | Hydrophobic |
| CE2 | CG1 | VAL- 75 | 4.13 | 0 | Hydrophobic |
| BR4 | CG2 | VAL- 75 | 4.26 | 0 | Hydrophobic |
| C4' | CG1 | VAL- 75 | 4.05 | 0 | Hydrophobic |
| CE2 | CD2 | LEU- 76 | 3.59 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 106 | 3.93 | 0 | Hydrophobic |
| F5 | CG2 | VAL- 108 | 4.18 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 108 | 3.54 | 0 | Hydrophobic |
| F5 | CB | ALA- 127 | 3.4 | 0 | Hydrophobic |
| C4 | CB | SER- 129 | 3.91 | 0 | Hydrophobic |
| O2 | ND2 | ASN- 131 | 3.43 | 161.6 | H-Bond (Protein Donor) |
| C2 | CG | PRO- 149 | 3.91 | 0 | Hydrophobic |
| C3 | CB | PRO- 149 | 4.03 | 0 | Hydrophobic |
| C5 | CD1 | ILE- 151 | 3.9 | 0 | Hydrophobic |
| F5 | CE1 | PHE- 158 | 3.88 | 0 | Hydrophobic |
| C3' | CB | PHE- 162 | 4.31 | 0 | Hydrophobic |
| N | O | HOH- 200 | 3.06 | 150.26 | H-Bond (Ligand Donor) |
