sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2005-06-24
| Name: | Endochitinase B1 |
|---|---|
| ID: | CHIB1_ASPFM |
| AC: | Q873X9 |
| Organism: | Neosartorya fumigata |
| Reign: | Eukaryota |
| TaxID: | 746128 |
| EC Number: | 3.2.1.14 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 22.302 |
|---|---|
| Number of residues: | 14 |
| Including | |
| Standard Amino Acids: | 11 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.419 | 654.750 |
| % Hydrophobic | % Polar |
|---|---|
| 47.42 | 52.58 |
| According to VolSite | |
| HET Code: | CFF |
|---|---|
| Formula: | C8H10N4O2 |
| Molecular weight: | 194.191 g/mol |
| DrugBank ID: | DB00201 |
| Buried Surface Area: | 45.49 % |
| Polar Surface area: | 58.44 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 92.8116 | 74.167 | -6.063 |
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 |
| C10 | CZ3 | TRP- 137 | 4.16 | 0 | Hydrophobic |
| C12 | CD2 | TRP- 137 | 3.71 | 0 | Hydrophobic |
| C14 | CH2 | TRP- 137 | 4.08 | 0 | Hydrophobic |
| DuAr | DuAr | TRP- 137 | 3.7 | 0 | Aromatic Face/Face |
| C10 | SD | MET- 243 | 3.87 | 0 | Hydrophobic |
| C10 | CE1 | TYR- 245 | 4.06 | 0 | Hydrophobic |
| C10 | CB | ASP- 246 | 4.16 | 0 | Hydrophobic |
| C14 | CZ | PHE- 251 | 3.62 | 0 | Hydrophobic |
