sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.510 Å
X-ray
2015-11-12
| Name: | Blue-light-activated histidine kinase |
|---|---|
| ID: | LOVHK_BRUA2 |
| AC: | Q2YKK7 |
| Organism: | Brucella abortus |
| Reign: | Bacteria |
| TaxID: | 359391 |
| EC Number: | 2.7.13.3 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 90 % |
| D | 10 % |
| B-Factor: | 77.161 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.955 | 580.500 |
| % Hydrophobic | % Polar |
|---|---|
| 58.72 | 41.28 |
| According to VolSite | |
| HET Code: | ACP |
|---|---|
| Formula: | C11H14N5O12P3 |
| Molecular weight: | 501.176 g/mol |
| DrugBank ID: | DB03909 |
| Buried Surface Area: | 44.43 % |
| Polar Surface area: | 310.64 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 16 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 4 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| -7.13668 | -15.1084 | -33.568 |
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 |
| C3' | CZ | TYR- 392 | 3.52 | 0 | Hydrophobic |
| C2' | CG | TYR- 392 | 3.63 | 0 | Hydrophobic |
| C1' | CD2 | TYR- 392 | 4.2 | 0 | Hydrophobic |
| N6 | OE2 | GLU- 423 | 3.04 | 172.59 | H-Bond (Ligand Donor) |
| C1' | CB | ALA- 433 | 4.05 | 0 | Hydrophobic |
| O2A | N | GLY- 436 | 3.14 | 167.25 | H-Bond (Protein Donor) |
| C1' | CE1 | PHE- 458 | 4.2 | 0 | Hydrophobic |
