sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2005-07-25
| Name: | Phosphate acetyltransferase |
|---|---|
| ID: | PTAS_METTE |
| AC: | P38503 |
| Organism: | Methanosarcina thermophila |
| Reign: | Archaea |
| TaxID: | 2210 |
| EC Number: | 2.3.1.8 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 86 % |
| D | 14 % |
| B-Factor: | 63.542 |
|---|---|
| Number of residues: | 44 |
| Including | |
| Standard Amino Acids: | 43 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | COA |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.610 | 523.125 |
| % Hydrophobic | % Polar |
|---|---|
| 32.26 | 67.74 |
| According to VolSite | |
| HET Code: | COA |
|---|---|
| Formula: | C21H32N7O16P3S |
| Molecular weight: | 763.502 g/mol |
| DrugBank ID: | DB01992 |
| Buried Surface Area: | 45.9 % |
| Polar Surface area: | 426.11 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 21 |
| H-Bond Donors: | 6 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 4 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 3 |
| Rotatable Bonds: | 18 |
| X | Y | Z |
|---|---|---|
| 25.6916 | 47.3195 | -11.4511 |
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 |
| O2B | OG | SER- 128 | 2.92 | 170.53 | H-Bond (Ligand Donor) |
| C1B | CB | SER- 128 | 3.61 | 0 | Hydrophobic |
| O4A | NZ | LYS- 257 | 3.82 | 0 | Ionic (Protein Cationic) |
| O5A | NZ | LYS- 257 | 3.01 | 0 | Ionic (Protein Cationic) |
| O5A | NZ | LYS- 257 | 3.01 | 146.1 | H-Bond (Protein Donor) |
| O1A | ND2 | ASN- 279 | 2.72 | 160.93 | H-Bond (Protein Donor) |
| O2A | OH | TYR- 282 | 2.6 | 143.81 | H-Bond (Protein Donor) |
| O1A | NZ | LYS- 283 | 3.83 | 0 | Ionic (Protein Cationic) |
| O2A | NZ | LYS- 283 | 3.68 | 0 | Ionic (Protein Cationic) |
| O5A | NZ | LYS- 283 | 2.63 | 0 | Ionic (Protein Cationic) |
| O5A | NZ | LYS- 283 | 2.63 | 171.96 | H-Bond (Protein Donor) |
| O9P | NE2 | GLN- 286 | 3.13 | 140.16 | H-Bond (Protein Donor) |
| N6A | OG1 | THR- 298 | 2.76 | 165.61 | H-Bond (Ligand Donor) |
| S1P | CB | LEU- 308 | 4.05 | 0 | Hydrophobic |
| CDP | CB | SER- 309 | 3.91 | 0 | Hydrophobic |
| S1P | CB | SER- 309 | 3.6 | 0 | Hydrophobic |
| S1P | CB | CYS- 312 | 3.91 | 0 | Hydrophobic |
