sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
1994-04-08
| Name: | Chorismate mutase AroH |
|---|---|
| ID: | AROH_BACSU |
| AC: | P19080 |
| Organism: | Bacillus subtilis |
| Reign: | Bacteria |
| TaxID: | 224308 |
| EC Number: | 5.4.99.5 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| E | 48 % |
| F | 52 % |
| B-Factor: | 13.729 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.628 | 715.500 |
| % Hydrophobic | % Polar |
|---|---|
| 46.70 | 53.30 |
| According to VolSite | |
| HET Code: | PRE |
|---|---|
| Formula: | C10H8O6 |
| Molecular weight: | 224.167 g/mol |
| DrugBank ID: | DB08427 |
| Buried Surface Area: | 73.11 % |
| Polar Surface area: | 117.56 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 1 |
| Aromatic rings: | 0 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 81.8129 | 29.3832 | 45.0873 |
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 |
| O'L | CZ | ARG- 7 | 3.38 | 0 | Ionic (Protein Cationic) |
| O'L | NH2 | ARG- 7 | 2.79 | 153.77 | H-Bond (Protein Donor) |
| O'L | NH1 | ARG- 7 | 3.1 | 136.37 | H-Bond (Protein Donor) |
| O'M | NH1 | ARG- 7 | 3.33 | 137.68 | H-Bond (Protein Donor) |
| C1 | CB | ALA- 59 | 4.17 | 0 | Hydrophobic |
| O4 | OG1 | THR- 74 | 3.43 | 153.92 | H-Bond (Protein Donor) |
| C4 | SG | CYS- 75 | 4.14 | 0 | Hydrophobic |
| O4 | N | CYS- 75 | 2.77 | 152.88 | H-Bond (Protein Donor) |
| O4 | OE2 | GLU- 78 | 2.7 | 169.8 | H-Bond (Ligand Donor) |
| O4 | OE1 | GLU- 78 | 3.27 | 129.39 | H-Bond (Ligand Donor) |
| C4 | CD | ARG- 90 | 3.82 | 0 | Hydrophobic |
| O1' | NE | ARG- 90 | 3.1 | 138.67 | H-Bond (Protein Donor) |
| O1' | NH2 | ARG- 90 | 2.91 | 150.21 | H-Bond (Protein Donor) |
| O'L | NE | ARG- 90 | 3.13 | 147.71 | H-Bond (Protein Donor) |
| O'M | OH | TYR- 108 | 3.01 | 138.91 | H-Bond (Protein Donor) |
