sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2004-06-15
| Name: | Fatty acid-binding protein, adipocyte |
|---|---|
| ID: | FABP4_HUMAN |
| AC: | P15090 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 16.892 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.654 | 506.250 |
| % Hydrophobic | % Polar |
|---|---|
| 46.00 | 54.00 |
| According to VolSite | |
| HET Code: | CRZ |
|---|---|
| Formula: | C16H14NO2 |
| Molecular weight: | 252.288 g/mol |
| DrugBank ID: | DB03851 |
| Buried Surface Area: | 60.22 % |
| Polar Surface area: | 45.06 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 21.0123 | 4.95363 | 1.53205 |
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 |
| C2 | CZ | PHE- 16 | 3.69 | 0 | Hydrophobic |
| C13 | SD | MET- 20 | 3.86 | 0 | Hydrophobic |
| C12 | CG | MET- 20 | 3.97 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 25 | 4.26 | 0 | Hydrophobic |
| C14 | CB | ALA- 33 | 4.1 | 0 | Hydrophobic |
| C13 | CB | ALA- 33 | 4.29 | 0 | Hydrophobic |
| C15 | CB | ALA- 36 | 4.43 | 0 | Hydrophobic |
| C16 | CG | PRO- 38 | 3.69 | 0 | Hydrophobic |
| C7 | CB | ALA- 75 | 4.1 | 0 | Hydrophobic |
| C8 | CB | ALA- 75 | 3.86 | 0 | Hydrophobic |
| C13 | CB | ALA- 75 | 3.94 | 0 | Hydrophobic |
| C12 | CB | ASP- 76 | 4.1 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 104 | 3.96 | 0 | Hydrophobic |
| C2 | SG | CYS- 117 | 3.84 | 0 | Hydrophobic |
| O19 | NH2 | ARG- 126 | 3.23 | 131.12 | H-Bond (Protein Donor) |
| O19 | NE | ARG- 126 | 2.65 | 171.3 | H-Bond (Protein Donor) |
| O19 | CZ | ARG- 126 | 3.38 | 0 | Ionic (Protein Cationic) |
| C2 | CD | ARG- 126 | 4.1 | 0 | Hydrophobic |
| O19 | OH | TYR- 128 | 2.74 | 173.06 | H-Bond (Protein Donor) |
