sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2001-12-27
| Name: | Argininosuccinate synthase |
|---|---|
| ID: | ASSY_ECOLI |
| AC: | P0A6E4 |
| Organism: | Escherichia coli |
| Reign: | Bacteria |
| TaxID: | 83333 |
| EC Number: | 6.3.4.5 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 38.854 |
|---|---|
| Number of residues: | 40 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.845 | 1545.750 |
| % Hydrophobic | % Polar |
|---|---|
| 29.91 | 70.09 |
| According to VolSite | |
| HET Code: | ATP |
|---|---|
| Formula: | C10H12N5O13P3 |
| Molecular weight: | 503.149 g/mol |
| DrugBank ID: | DB00171 |
| Buried Surface Area: | 67.37 % |
| Polar Surface area: | 319.88 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 17 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 4 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| 25.6624 | 19.53 | 36.5785 |
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 |
| O2' | O | ALA- 16 | 2.63 | 170.73 | H-Bond (Ligand Donor) |
| C1' | CB | ALA- 16 | 4.05 | 0 | Hydrophobic |
| O2G | OG | SER- 18 | 2.9 | 141.56 | H-Bond (Protein Donor) |
| C2' | CB | SER- 18 | 4.24 | 0 | Hydrophobic |
| O1G | N | ASP- 22 | 3.1 | 154 | H-Bond (Protein Donor) |
| O3G | OG1 | THR- 23 | 3.03 | 166.45 | H-Bond (Protein Donor) |
| O3G | N | THR- 23 | 2.92 | 169.74 | H-Bond (Protein Donor) |
| C2' | CG2 | THR- 23 | 3.95 | 0 | Hydrophobic |
| N6 | O | ALA- 42 | 2.91 | 157.77 | H-Bond (Ligand Donor) |
| N1 | N | ALA- 42 | 2.78 | 164.04 | H-Bond (Protein Donor) |
| O2' | N | GLY- 128 | 2.95 | 166.78 | H-Bond (Protein Donor) |
| C5' | CB | SER- 129 | 4.49 | 0 | Hydrophobic |
| C4' | CE1 | PHE- 139 | 4.05 | 0 | Hydrophobic |
| C1' | CZ | PHE- 139 | 3.77 | 0 | Hydrophobic |
| O1G | O | HOH- 606 | 3.33 | 179.96 | H-Bond (Protein Donor) |
| O2A | O | HOH- 631 | 2.86 | 179.97 | H-Bond (Protein Donor) |
