sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2003-12-23
| Name: | Phenol 2-hydroxylase component B |
|---|---|
| ID: | Q9LAG2_GEOTM |
| AC: | Q9LAG2 |
| Organism: | Geobacillus thermoglucosidasius |
| Reign: | Bacteria |
| TaxID: | 1426 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 81 % |
| B | 19 % |
| B-Factor: | 31.768 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | FAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.795 | 810.000 |
| % Hydrophobic | % Polar |
|---|---|
| 35.83 | 64.17 |
| According to VolSite | |
| HET Code: | NAD |
|---|---|
| Formula: | C21H26N7O14P2 |
| Molecular weight: | 662.417 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 53.66 % |
| Polar Surface area: | 343.54 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 18 |
| H-Bond Donors: | 6 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 2 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 3 |
| Rotatable Bonds: | 11 |
| X | Y | Z |
|---|---|---|
| -0.0356818 | 17.8236 | 82.073 |
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 |
| O1A | NE | ARG- 7 | 2.85 | 145.01 | H-Bond (Protein Donor) |
| O1A | NH2 | ARG- 7 | 2.79 | 145.35 | H-Bond (Protein Donor) |
| O2N | NH2 | ARG- 7 | 2.86 | 126.49 | H-Bond (Protein Donor) |
| O1A | CZ | ARG- 7 | 3.23 | 0 | Ionic (Protein Cationic) |
| C4B | CB | MET- 10 | 4.02 | 0 | Hydrophobic |
| C1B | CB | MET- 10 | 3.54 | 0 | Hydrophobic |
| O3B | ND2 | ASN- 34 | 3.11 | 170.86 | H-Bond (Protein Donor) |
| N3A | OG | SER- 38 | 2.79 | 167.92 | H-Bond (Protein Donor) |
| C2B | CB | SER- 38 | 4.11 | 0 | Hydrophobic |
| O7N | NE2 | HIS- 123 | 2.64 | 146.02 | H-Bond (Protein Donor) |
| C5B | CE2 | PHE- 143 | 4.26 | 0 | Hydrophobic |
| C5D | C8M | FAD- 1200 | 4.24 | 0 | Hydrophobic |
| C4D | C9 | FAD- 1200 | 4.34 | 0 | Hydrophobic |
| N7N | O | HOH- 1206 | 2.9 | 160.73 | H-Bond (Ligand Donor) |
| O3B | O | HOH- 1211 | 2.99 | 146.43 | H-Bond (Ligand Donor) |
