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: | 4.662 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.848 | 850.500 |
| % Hydrophobic | % Polar |
|---|---|
| 48.41 | 51.59 |
| According to VolSite | |
| HET Code: | RME |
|---|---|
| Formula: | C13H21N4O |
| Molecular weight: | 249.332 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 64.42 % |
| Polar Surface area: | 49.67 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -0.277722 | 46.3162 | 46.1998 |
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 | CZ2 | TRP- 31 | 3.64 | 0 | Hydrophobic |
| O1 | N | TRP- 99 | 2.98 | 134.08 | H-Bond (Protein Donor) |
| O1 | OE2 | GLU- 140 | 2.59 | 157.68 | H-Bond (Protein Donor) |
| C6 | CB | ALA- 183 | 3.84 | 0 | Hydrophobic |
| C9 | CE | MET- 210 | 3.98 | 0 | Hydrophobic |
| C6 | CE | MET- 210 | 4.13 | 0 | Hydrophobic |
| N2 | OH | TYR- 212 | 2.75 | 146.45 | H-Bond (Protein Donor) |
| C9 | CE1 | TYR- 212 | 4.5 | 0 | Hydrophobic |
| C12 | CE1 | TYR- 212 | 3.57 | 0 | Hydrophobic |
| N4 | OD2 | ASP- 213 | 2.8 | 155.68 | H-Bond (Ligand Donor) |
| N4 | OD2 | ASP- 213 | 2.8 | 0 | Ionic (Ligand Cationic) |
| N4 | OD1 | ASP- 213 | 3.57 | 0 | Ionic (Ligand Cationic) |
| C12 | CE2 | TYR- 267 | 4.49 | 0 | Hydrophobic |
| C1 | CZ2 | TRP- 360 | 3.75 | 0 | Hydrophobic |
| C12 | CD2 | TRP- 360 | 3.57 | 0 | Hydrophobic |
| DuAr | DuAr | TRP- 360 | 3.92 | 0 | Aromatic Face/Face |
