sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2011-04-20
| 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 |
|---|---|
| B | 100 % |
| B-Factor: | 13.063 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.333 | 600.750 |
| % Hydrophobic | % Polar |
|---|---|
| 47.75 | 52.25 |
| According to VolSite | |
| HET Code: | RM8 |
|---|---|
| Formula: | C19H23N4 |
| Molecular weight: | 307.413 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 67.34 % |
| Polar Surface area: | 36.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 1.07287 | 47.8193 | 46.1442 |
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 |
| C1 | CE2 | TRP- 99 | 3.67 | 0 | Hydrophobic |
| C13 | CE3 | TRP- 99 | 3.83 | 0 | Hydrophobic |
| C17 | CB | ASP- 138 | 4.28 | 0 | Hydrophobic |
| C18 | CB | ALA- 183 | 3.68 | 0 | Hydrophobic |
| C13 | CE | MET- 210 | 3.64 | 0 | Hydrophobic |
| C16 | CE | MET- 210 | 3.77 | 0 | Hydrophobic |
| N4 | OH | TYR- 212 | 2.75 | 147.78 | H-Bond (Protein Donor) |
| C12 | CE1 | TYR- 212 | 3.47 | 0 | Hydrophobic |
| N2 | OD2 | ASP- 213 | 2.81 | 159.07 | H-Bond (Ligand Donor) |
| N2 | OD2 | ASP- 213 | 2.81 | 0 | Ionic (Ligand Cationic) |
| N2 | OD1 | ASP- 213 | 3.66 | 0 | Ionic (Ligand Cationic) |
| C6 | CB | TYR- 267 | 4.42 | 0 | Hydrophobic |
| C8 | CG | GLU- 297 | 3.6 | 0 | Hydrophobic |
| C6 | CG2 | ILE- 300 | 3.71 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 300 | 3.52 | 0 | Hydrophobic |
| C12 | CD2 | TRP- 360 | 3.7 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 364 | 3.71 | 0 | Hydrophobic |
