sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.450 Å
X-ray
2005-07-10
| Name: | S-methyl-5'-thioadenosine phosphorylase |
|---|---|
| ID: | MTAP_SULSO |
| AC: | Q97W94 |
| Organism: | Sulfolobus solfataricus |
| Reign: | Archaea |
| TaxID: | 273057 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| H | 90 % |
| I | 10 % |
| B-Factor: | 13.318 |
|---|---|
| Number of residues: | 44 |
| Including | |
| Standard Amino Acids: | 40 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 4 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.247 | 401.625 |
| % Hydrophobic | % Polar |
|---|---|
| 57.98 | 42.02 |
| According to VolSite | |
| HET Code: | MTA |
|---|---|
| Formula: | C11H15N5O3S |
| Molecular weight: | 297.333 g/mol |
| DrugBank ID: | DB02282 |
| Buried Surface Area: | 83.58 % |
| Polar Surface area: | 144.61 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -10.6308 | -64.4175 | 55.8178 |
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 |
| CS | CB | SER- 16 | 4.09 | 0 | Hydrophobic |
| C3' | CG | PRO- 67 | 4.17 | 0 | Hydrophobic |
| S5' | CZ | PHE- 170 | 4.14 | 0 | Hydrophobic |
| C2' | CG | MET- 190 | 3.88 | 0 | Hydrophobic |
| C3' | SD | MET- 190 | 3.9 | 0 | Hydrophobic |
| O2' | N | MET- 190 | 2.97 | 146.79 | H-Bond (Protein Donor) |
| N6 | OD2 | ASP- 214 | 2.92 | 167.7 | H-Bond (Ligand Donor) |
| N6 | OD1 | ASP- 216 | 2.93 | 172.15 | H-Bond (Ligand Donor) |
| S5' | CB | ALA- 225 | 3.93 | 0 | Hydrophobic |
| CS | CG1 | VAL- 228 | 3.77 | 0 | Hydrophobic |
| S5' | CB | VAL- 228 | 3.8 | 0 | Hydrophobic |
| CS | CG2 | THR- 229 | 3.99 | 0 | Hydrophobic |
| CS | CG2 | VAL- 270 | 3.89 | 0 | Hydrophobic |
| N1 | O | HOH- 4026 | 2.87 | 155.63 | H-Bond (Protein Donor) |
| O3' | O | HOH- 4037 | 3.04 | 180 | H-Bond (Protein Donor) |
