sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2004-03-29
| Name: | Hut operon positive regulatory protein |
|---|---|
| ID: | HUTP_BACSU |
| AC: | P10943 |
| Organism: | Bacillus subtilis |
| Reign: | Bacteria |
| TaxID: | 224308 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 54 % |
| B | 46 % |
| B-Factor: | 50.638 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.508 | 347.625 |
| % Hydrophobic | % Polar |
|---|---|
| 46.60 | 53.40 |
| According to VolSite | |
| HET Code: | HBN |
|---|---|
| Formula: | C16H17N4O |
| Molecular weight: | 281.332 g/mol |
| DrugBank ID: | DB01938 |
| Buried Surface Area: | 58.94 % |
| Polar Surface area: | 85.41 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 44.1636 | -105.891 | 87.2978 |
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 |
| N1 | OE2 | GLU- 81 | 3.41 | 124.86 | H-Bond (Ligand Donor) |
| ND1 | OE2 | GLU- 81 | 2.74 | 137.98 | H-Bond (Ligand Donor) |
| C8 | CG | GLU- 81 | 3.37 | 0 | Hydrophobic |
| C4A | CB | HIS- 84 | 3.8 | 0 | Hydrophobic |
| C5 | CB | HIS- 84 | 3.42 | 0 | Hydrophobic |
| C8 | CB | ARG- 88 | 3.94 | 0 | Hydrophobic |
| NE2 | N | PHE- 141 | 2.85 | 129 | H-Bond (Protein Donor) |
