sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
Å
NMR
2011-04-07
| Name: | Extracellular fatty acid-binding protein |
|---|---|
| ID: | EXFAB_COTJA |
| AC: | Q9I9P7 |
| Organism: | Coturnix coturnix japonica |
| Reign: | Eukaryota |
| TaxID: | 93934 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 39.223 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.391 | 1002.375 |
| % Hydrophobic | % Polar |
|---|---|
| 67.00 | 33.00 |
| According to VolSite | |
| HET Code: | EB4 |
|---|---|
| Formula: | C30H27N3O15 |
| Molecular weight: | 669.546 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 43.23 % |
| Polar Surface area: | 287.57 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 15 |
| H-Bond Donors: | 9 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 3 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 1.26533 | 1.1615 | 5.64806 |
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 |
| C28 | CZ | PHE- 25 | 3.9 | 0 | Hydrophobic |
| C12 | CB | ALA- 35 | 4.44 | 0 | Hydrophobic |
| C15 | CG2 | VAL- 53 | 3.28 | 0 | Hydrophobic |
| C11 | CZ2 | TRP- 62 | 3.2 | 0 | Hydrophobic |
| DuAr | NZ | LYS- 83 | 3.96 | 5.93 | Pi/Cation |
| C8 | CD | LYS- 83 | 4.23 | 0 | Hydrophobic |
| C7 | CD | LYS- 83 | 3.65 | 0 | Hydrophobic |
| C7 | CB | ALA- 100 | 3.95 | 0 | Hydrophobic |
| C16 | CD | ARG- 102 | 4.18 | 0 | Hydrophobic |
| C13 | CB | ARG- 102 | 3.65 | 0 | Hydrophobic |
| O7 | NE | ARG- 102 | 3.46 | 145.84 | H-Bond (Protein Donor) |
| C13 | CD2 | LEU- 109 | 4.34 | 0 | Hydrophobic |
| C10 | CG | MET- 111 | 3.74 | 0 | Hydrophobic |
| C16 | SD | MET- 111 | 3.69 | 0 | Hydrophobic |
