sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2000-01-06
| Name: | Clavaminate synthase 1 |
|---|---|
| ID: | CAS1_STRC2 |
| AC: | Q05581 |
| Organism: | Streptomyces clavuligerus |
| Reign: | Bacteria |
| TaxID: | 443255 |
| EC Number: | 1.14.11.21 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 29.083 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | FE2 |
| Ligandability | Volume (Å3) |
|---|---|
| 0.140 | 340.875 |
| % Hydrophobic | % Polar |
|---|---|
| 43.56 | 56.44 |
| According to VolSite | |
| HET Code: | PCV |
|---|---|
| Formula: | C8H14N2O4 |
| Molecular weight: | 202.208 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 66.63 % |
| Polar Surface area: | 108.31 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 1 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 2.23993 | 7.23536 | 4.99571 |
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 |
| N2 | OD2 | ASP- 202 | 3.89 | 0 | Ionic (Ligand Cationic) |
| O3 | NH1 | ARG- 297 | 3.18 | 134.46 | H-Bond (Protein Donor) |
| O4 | NH1 | ARG- 297 | 3.35 | 135.17 | H-Bond (Protein Donor) |
| O4 | NH2 | ARG- 297 | 2.97 | 152.36 | H-Bond (Protein Donor) |
| O4 | CZ | ARG- 297 | 3.59 | 0 | Ionic (Protein Cationic) |
