sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.330 Å
X-ray
2014-05-07
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.540 | 7.540 | 7.540 | 0.000 | 7.540 | 1 |
| Name: | Free fatty acid receptor 1 |
|---|---|
| ID: | FFAR1_HUMAN |
| AC: | O14842 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 0.000 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.472 | 313.875 |
| % Hydrophobic | % Polar |
|---|---|
| 80.65 | 19.35 |
| According to VolSite | |
| HET Code: | 2YB |
|---|---|
| Formula: | C29H31O7S |
| Molecular weight: | 523.617 g/mol |
| DrugBank ID: | DB12491 |
| Buried Surface Area: | 48.63 % |
| Polar Surface area: | 110.34 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 11 |
| X | Y | Z |
|---|---|---|
| -49.991 | -1.94322 | 59.6548 |
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 | CB | PRO- 80 | 3.9 | 0 | Hydrophobic |
| C22 | CB | ALA- 83 | 3.96 | 0 | Hydrophobic |
| C25 | CB | ALA- 83 | 3.73 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 84 | 4.06 | 0 | Hydrophobic |
| C20 | CG2 | VAL- 84 | 3.77 | 0 | Hydrophobic |
| C21 | CB | VAL- 84 | 3.81 | 0 | Hydrophobic |
| C30 | CD1 | PHE- 87 | 3.72 | 0 | Hydrophobic |
| C26 | CB | PHE- 87 | 3.92 | 0 | Hydrophobic |
| C30 | CE2 | TYR- 91 | 4.29 | 0 | Hydrophobic |
| O33 | OH | TYR- 91 | 2.7 | 168.4 | H-Bond (Protein Donor) |
| C19 | CD2 | LEU- 135 | 4.41 | 0 | Hydrophobic |
| C30 | CD2 | LEU- 138 | 4.18 | 0 | Hydrophobic |
| C22 | CB | LEU- 138 | 3.94 | 0 | Hydrophobic |
| C36 | CD2 | LEU- 138 | 3.55 | 0 | Hydrophobic |
| C24 | CB | LEU- 138 | 3.55 | 0 | Hydrophobic |
| C15 | CD2 | PHE- 142 | 4.14 | 0 | Hydrophobic |
| C22 | CG | PHE- 142 | 4.3 | 0 | Hydrophobic |
| C38 | CB | PHE- 142 | 4.32 | 0 | Hydrophobic |
| C37 | CB | PHE- 142 | 3.66 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 158 | 3.95 | 0 | Hydrophobic |
| C8 | CD2 | LEU- 158 | 4.3 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 158 | 3.75 | 0 | Hydrophobic |
| C26 | CD2 | LEU- 171 | 4.17 | 0 | Hydrophobic |
| C34 | CZ3 | TRP- 174 | 3.47 | 0 | Hydrophobic |
| C30 | CG | ARG- 183 | 4.38 | 0 | Hydrophobic |
| C34 | CG | ARG- 183 | 4.49 | 0 | Hydrophobic |
| O32 | NE | ARG- 183 | 2.65 | 171.77 | H-Bond (Protein Donor) |
| O32 | NH2 | ARG- 183 | 3.38 | 128.16 | H-Bond (Protein Donor) |
| O32 | CZ | ARG- 183 | 3.46 | 0 | Ionic (Protein Cationic) |
| O32 | OH | TYR- 2240 | 3.38 | 130.35 | H-Bond (Protein Donor) |
| O32 | NH2 | ARG- 2258 | 2.84 | 137.02 | H-Bond (Protein Donor) |
| O32 | CZ | ARG- 2258 | 3.65 | 0 | Ionic (Protein Cationic) |
