sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.620 Å
X-ray
2013-04-10
| Name: | Anaerobic sulfatase-maturating enzyme |
|---|---|
| ID: | ANSME_CLOP1 |
| AC: | Q0TTH1 |
| Organism: | Clostridium perfringens |
| Reign: | Bacteria |
| TaxID: | 195103 |
| EC Number: | 1.8.98 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 29.067 |
|---|---|
| Number of residues: | 39 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.902 | 1626.750 |
| % Hydrophobic | % Polar |
|---|---|
| 35.89 | 64.11 |
| According to VolSite | |
| HET Code: | SAM |
|---|---|
| Formula: | C15H23N6O5S |
| Molecular weight: | 399.445 g/mol |
| DrugBank ID: | DB00118 |
| Buried Surface Area: | 74.66 % |
| Polar Surface area: | 189.77 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 9 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 22.0587 | 19.5319 | 44.4238 |
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 |
| N6 | O | TYR- 21 | 2.91 | 151.99 | H-Bond (Ligand Donor) |
| CE | CD1 | TYR- 24 | 3.3 | 0 | Hydrophobic |
| N | O | GLY- 66 | 2.83 | 165.55 | H-Bond (Ligand Donor) |
| N | OE1 | GLU- 67 | 3.22 | 141.8 | H-Bond (Ligand Donor) |
| CB | CB | GLN- 98 | 4.08 | 0 | Hydrophobic |
| O | OG | SER- 122 | 3.34 | 128.46 | H-Bond (Protein Donor) |
| OXT | OG | SER- 122 | 2.54 | 159.06 | H-Bond (Protein Donor) |
| C3' | CB | SER- 122 | 4.29 | 0 | Hydrophobic |
| O3' | OG | SER- 122 | 2.76 | 152.58 | H-Bond (Ligand Donor) |
| O | NH2 | ARG- 134 | 3.05 | 147.69 | H-Bond (Protein Donor) |
| O2' | NH1 | ARG- 134 | 2.92 | 122.76 | H-Bond (Protein Donor) |
| C1' | CG2 | VAL- 165 | 3.95 | 0 | Hydrophobic |
| C4' | CD1 | ILE- 192 | 4.5 | 0 | Hydrophobic |
| C1' | CD1 | ILE- 192 | 4.45 | 0 | Hydrophobic |
| N6 | O | LEU- 195 | 3.05 | 165.82 | H-Bond (Ligand Donor) |
| N1 | N | LEU- 195 | 2.96 | 173.07 | H-Bond (Protein Donor) |
