sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2007-06-19
| Name: | Aminopyrimidine aminohydrolase |
|---|---|
| ID: | TENA_BACSU |
| AC: | P25052 |
| Organism: | Bacillus subtilis |
| Reign: | Bacteria |
| TaxID: | 224308 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 41.867 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.446 | 550.125 |
| % Hydrophobic | % Polar |
|---|---|
| 66.26 | 33.74 |
| According to VolSite | |
| HET Code: | PF1 |
|---|---|
| Formula: | C9H14N4O2 |
| Molecular weight: | 210.233 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 78.98 % |
| Polar Surface area: | 92.34 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -14.9201 | -4.2506 | 22.8971 |
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 |
| NAB | OD2 | ASP- 44 | 2.86 | 167.31 | H-Bond (Ligand Donor) |
| NAB | OD1 | ASP- 44 | 3.45 | 122.38 | H-Bond (Ligand Donor) |
| CAA | CD2 | TYR- 47 | 3.72 | 0 | Hydrophobic |
| CAG | CZ | PHE- 51 | 3.53 | 0 | Hydrophobic |
| CAA | CE1 | PHE- 112 | 4.15 | 0 | Hydrophobic |
| CAG | CB | CYS- 135 | 4.46 | 0 | Hydrophobic |
| CAG | CD1 | TYR- 136 | 3.7 | 0 | Hydrophobic |
| CAA | CZ | TYR- 139 | 4.27 | 0 | Hydrophobic |
| DuAr | DuAr | TYR- 139 | 3.61 | 0 | Aromatic Face/Face |
| OAC | OH | TYR- 163 | 3.34 | 144.38 | H-Bond (Protein Donor) |
| CAG | CZ | PHE- 168 | 4.1 | 0 | Hydrophobic |
| N1 | OE2 | GLU- 205 | 2.63 | 160.71 | H-Bond (Ligand Donor) |
| N1 | OE1 | GLU- 205 | 3.23 | 126.86 | H-Bond (Ligand Donor) |
| CAA | CE1 | PHE- 208 | 3.77 | 0 | Hydrophobic |
