sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.250 Å
X-ray
2011-03-10
| Name: | Acidic mammalian chitinase |
|---|---|
| ID: | CHIA_HUMAN |
| AC: | Q9BZP6 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 3.2.1.14 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 13 % |
| D | 87 % |
| B-Factor: | 25.063 |
|---|---|
| Number of residues: | 17 |
| Including | |
| Standard Amino Acids: | 15 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.157 | 1512.000 |
| % Hydrophobic | % Polar |
|---|---|
| 38.39 | 61.61 |
| According to VolSite | |
| HET Code: | CX9 |
|---|---|
| Formula: | C16H18N8O4 |
| Molecular weight: | 386.365 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 32.53 % |
| Polar Surface area: | 127.73 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 22.3423 | -49.925 | -50.3687 |
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 |
| CAA | CE3 | TRP- 99 | 3.82 | 0 | Hydrophobic |
| CAC | CZ2 | TRP- 99 | 4.18 | 0 | Hydrophobic |
| CAK | CH2 | TRP- 99 | 3.71 | 0 | Hydrophobic |
| DuAr | DuAr | TRP- 99 | 3.71 | 0 | Aromatic Face/Face |
| CA0 | CE2 | TRP- 218 | 3.6 | 0 | Hydrophobic |
| CAD | CB | TRP- 218 | 3.92 | 0 | Hydrophobic |
