sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.150 Å
X-ray
2013-09-17
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.540 | 8.540 | 8.540 | 0.000 | 8.540 | 1 |
| 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: | 21.581 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.794 | 523.125 |
| % Hydrophobic | % Polar |
|---|---|
| 42.58 | 57.42 |
| According to VolSite | |
| HET Code: | 2BV |
|---|---|
| Formula: | C18H28Cl2NO3P |
| Molecular weight: | 408.300 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 50.76 % |
| Polar Surface area: | 86.78 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| -49.5434 | 21.7643 | -25.6654 |
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 |
| C13 | CB | TRP- 65 | 4.03 | 0 | Hydrophobic |
| C11 | CD2 | TRP- 65 | 3.82 | 0 | Hydrophobic |
| O1 | OG | SER- 130 | 2.7 | 162.14 | H-Bond (Protein Donor) |
| O2 | N | SER- 130 | 2.7 | 176.66 | H-Bond (Protein Donor) |
| O3 | O | GLY- 151 | 2.68 | 157.89 | H-Bond (Ligand Donor) |
| O1 | N | SER- 153 | 2.99 | 172.31 | H-Bond (Protein Donor) |
| O1 | OG | SER- 153 | 2.74 | 121.08 | H-Bond (Protein Donor) |
| O3 | OG | SER- 153 | 2.84 | 143.46 | H-Bond (Protein Donor) |
| C10 | CB | SER- 153 | 4.33 | 0 | Hydrophobic |
| N | NE2 | HIS- 170 | 2.83 | 173.13 | H-Bond (Ligand Donor) |
| C14 | CE1 | TYR- 250 | 4.33 | 0 | Hydrophobic |
| CL1 | CZ3 | TRP- 278 | 3.74 | 0 | Hydrophobic |
| C1 | CE | MET- 312 | 3.7 | 0 | Hydrophobic |
| N | OE2 | GLU- 349 | 2.84 | 171.96 | H-Bond (Ligand Donor) |
| N | OE2 | GLU- 349 | 2.84 | 0 | Ionic (Ligand Cationic) |
