sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2008-09-23
| Name: | Fatty acid-binding protein 6, ileal (gastrotropin) |
|---|---|
| ID: | Q6IMW5_DANRE |
| AC: | Q6IMW5 |
| Organism: | Danio rerio |
| Reign: | Eukaryota |
| TaxID: | 7955 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 4 % |
| B | 96 % |
| B-Factor: | 34.743 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.260 | 1393.875 |
| % Hydrophobic | % Polar |
|---|---|
| 54.00 | 46.00 |
| According to VolSite | |
| HET Code: | CHD |
|---|---|
| Formula: | C24H39O5 |
| Molecular weight: | 407.563 g/mol |
| DrugBank ID: | DB02659 |
| Buried Surface Area: | 54.9 % |
| Polar Surface area: | 100.82 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -31.3709 | -18.595 | -7.42821 |
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 |
| C11 | CE1 | TYR- 14 | 4.44 | 0 | Hydrophobic |
| C18 | CE1 | TYR- 14 | 3.8 | 0 | Hydrophobic |
| C19 | CD1 | TYR- 14 | 4.22 | 0 | Hydrophobic |
| C18 | SG | CYS- 18 | 4.29 | 0 | Hydrophobic |
| C19 | SG | CYS- 18 | 3.93 | 0 | Hydrophobic |
| C6 | CD1 | ILE- 21 | 3.57 | 0 | Hydrophobic |
| C7 | CD1 | ILE- 23 | 4.11 | 0 | Hydrophobic |
| C15 | CD1 | ILE- 23 | 3.76 | 0 | Hydrophobic |
| C16 | CG1 | VAL- 27 | 3.94 | 0 | Hydrophobic |
| C23 | CG1 | VAL- 27 | 4.17 | 0 | Hydrophobic |
| C23 | CG | LYS- 30 | 4.24 | 0 | Hydrophobic |
| C21 | CD1 | PHE- 34 | 3.86 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 36 | 4.49 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 36 | 3.59 | 0 | Hydrophobic |
| O3 | NE2 | GLN- 51 | 3.3 | 150.83 | H-Bond (Protein Donor) |
| O7 | OH | TYR- 53 | 2.99 | 167.8 | H-Bond (Protein Donor) |
| C14 | CE1 | TYR- 53 | 3.88 | 0 | Hydrophobic |
| C17 | CE1 | TYR- 53 | 4.15 | 0 | Hydrophobic |
| C21 | CG | PRO- 54 | 3.75 | 0 | Hydrophobic |
| C1 | CD2 | LEU- 123 | 4.17 | 0 | Hydrophobic |
| C19 | CD2 | LEU- 123 | 3.78 | 0 | Hydrophobic |
| C1 | CD | ARG- 125 | 3.53 | 0 | Hydrophobic |
| O3 | O | HOH- 522 | 2.77 | 153.87 | H-Bond (Ligand Donor) |
