sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.860 Å
X-ray
2013-09-17
| Name: | Gamma-aminobutyric acid type B receptor subunit 1 |
|---|---|
| ID: | GABR1_HUMAN |
| AC: | Q9UBS5 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 30.080 |
|---|---|
| Number of residues: | 20 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.008 | 563.625 |
| % Hydrophobic | % Polar |
|---|---|
| 45.51 | 54.49 |
| According to VolSite | |
| HET Code: | 2BY |
|---|---|
| Formula: | C9H12ClNO3P |
| Molecular weight: | 248.623 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 52.71 % |
| Polar Surface area: | 100.64 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 2 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -48.3792 | 21.6315 | -26.3149 |
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 |
| C1 | CB | TRP- 65 | 4.27 | 0 | Hydrophobic |
| C9 | CD2 | TRP- 65 | 3.81 | 0 | Hydrophobic |
| O1 | N | SER- 130 | 2.52 | 158.55 | H-Bond (Protein Donor) |
| O3 | OG | SER- 130 | 3 | 166.96 | H-Bond (Protein Donor) |
| C5 | CB | SER- 153 | 4.18 | 0 | Hydrophobic |
| C7 | CB | SER- 153 | 4.5 | 0 | Hydrophobic |
| O3 | N | SER- 153 | 3.36 | 155.65 | H-Bond (Protein Donor) |
| O3 | OG | SER- 153 | 2.61 | 150.15 | H-Bond (Protein Donor) |
| N | NE2 | HIS- 170 | 2.93 | 163.93 | H-Bond (Ligand Donor) |
| CL | CE1 | TYR- 250 | 3.8 | 0 | Hydrophobic |
| CL | CZ3 | TRP- 278 | 3.71 | 0 | Hydrophobic |
| N | OE2 | GLU- 349 | 2.92 | 166.68 | H-Bond (Ligand Donor) |
| N | OE2 | GLU- 349 | 2.92 | 0 | Ionic (Ligand Cationic) |
