sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.750 Å
X-ray
2012-03-23
| Name: | Cysteine desulfurase IscS 2 |
|---|---|
| ID: | ISCS2_ARCFU |
| AC: | O29689 |
| Organism: | Archaeoglobus fulgidus |
| Reign: | Archaea |
| TaxID: | 224325 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 21 % |
| B | 79 % |
| B-Factor: | 57.069 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.965 | 1616.625 |
| % Hydrophobic | % Polar |
|---|---|
| 34.66 | 65.34 |
| According to VolSite | |
| HET Code: | PLP |
|---|---|
| Formula: | C8H8NO6P |
| Molecular weight: | 245.126 g/mol |
| DrugBank ID: | DB00114 |
| Buried Surface Area: | 50.75 % |
| Polar Surface area: | 132.42 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 1 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -3.66631 | 18.1675 | -29.9299 |
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 |
| C5A | CB | ALA- 69 | 3.69 | 0 | Hydrophobic |
| O2P | N | THR- 70 | 2.78 | 150.18 | H-Bond (Protein Donor) |
| O2P | OG1 | THR- 70 | 2.79 | 152.16 | H-Bond (Protein Donor) |
| C2A | CB | HIS- 98 | 4.07 | 0 | Hydrophobic |
| C3 | CB | HIS- 98 | 4.32 | 0 | Hydrophobic |
| C5 | CB | HIS- 98 | 4.39 | 0 | Hydrophobic |
| DuAr | DuAr | HIS- 98 | 3.76 | 0 | Aromatic Face/Face |
| O3 | ND2 | ASN- 149 | 2.64 | 170.71 | H-Bond (Protein Donor) |
| N1 | OD1 | ASP- 173 | 3.49 | 122.7 | H-Bond (Ligand Donor) |
| N1 | OD2 | ASP- 173 | 2.72 | 172.44 | H-Bond (Ligand Donor) |
| C2A | CB | THR- 175 | 3.87 | 0 | Hydrophobic |
| C3 | CG2 | THR- 175 | 3.65 | 0 | Hydrophobic |
| O1P | OG | SER- 234 | 3.09 | 155.41 | H-Bond (Protein Donor) |
| O3P | N | SER- 234 | 3.07 | 164.19 | H-Bond (Protein Donor) |
