sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.350 Å
X-ray
2005-12-08
| Name: | GTP 3',8-cyclase |
|---|---|
| ID: | MOAA_STAA8 |
| AC: | P69848 |
| Organism: | Staphylococcus aureus |
| Reign: | Bacteria |
| TaxID: | 93061 |
| EC Number: | 4.1.99.18 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 66.123 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 0 |
| Cofactors: | GTP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.907 | 324.000 |
| % Hydrophobic | % Polar |
|---|---|
| 51.04 | 48.96 |
| According to VolSite | |
| HET Code: | 5AD |
|---|---|
| Formula: | C10H13N5O3 |
| Molecular weight: | 251.242 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 60.37 % |
| Polar Surface area: | 119.31 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 16.7579 | 65.6581 | 17.4051 |
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 |
| C2' | CE1 | TYR- 30 | 4.09 | 0 | Hydrophobic |
| C3' | CB | SER- 126 | 4.2 | 0 | Hydrophobic |
| C2' | CG2 | VAL- 167 | 3.7 | 0 | Hydrophobic |
| N1 | N | MET- 197 | 3.11 | 155.51 | H-Bond (Protein Donor) |
| N6 | O | MET- 197 | 3.05 | 157.9 | H-Bond (Ligand Donor) |
| C3' | SD | MET- 500 | 3.48 | 0 | Hydrophobic |
| C4' | CE | MET- 500 | 3.32 | 0 | Hydrophobic |
