sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2006-10-24
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 5.690 | 7.020 | 6.800 | 0.870 | 8.130 | 5 |
| 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: | 10.745 |
|---|---|
| Number of residues: | 44 |
| Including | |
| Standard Amino Acids: | 39 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 5 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.738 | 560.250 |
| % Hydrophobic | % Polar |
|---|---|
| 46.99 | 53.01 |
| According to VolSite | |
| HET Code: | T4B |
|---|---|
| Formula: | C31H25N2O3 |
| Molecular weight: | 473.542 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 71.14 % |
| Polar Surface area: | 67.18 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 0 |
| Rings: | 5 |
| Aromatic rings: | 5 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| 4.56939 | 7.66692 | 17.5428 |
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 |
| C9 | CE1 | PHE- 16 | 3.9 | 0 | Hydrophobic |
| C24 | SD | MET- 20 | 4 | 0 | Hydrophobic |
| C25 | CG2 | VAL- 25 | 4.39 | 0 | Hydrophobic |
| C28 | CB | ALA- 33 | 4.17 | 0 | Hydrophobic |
| C28 | CB | ALA- 36 | 3.68 | 0 | Hydrophobic |
| C21 | CB | PRO- 38 | 3.97 | 0 | Hydrophobic |
| C29 | CG | PRO- 38 | 3.61 | 0 | Hydrophobic |
| C15 | CG | MET- 40 | 4 | 0 | Hydrophobic |
| C8 | CG2 | ILE- 51 | 3.63 | 0 | Hydrophobic |
| C1 | CB | SER- 53 | 3.89 | 0 | Hydrophobic |
| C21 | CB | SER- 53 | 3.56 | 0 | Hydrophobic |
| C29 | CB | SER- 55 | 4.36 | 0 | Hydrophobic |
| C29 | CB | PHE- 57 | 4.06 | 0 | Hydrophobic |
| C1 | CB | THR- 60 | 4.21 | 0 | Hydrophobic |
| C7 | CD1 | ILE- 62 | 4.19 | 0 | Hydrophobic |
| C8 | CG1 | ILE- 62 | 3.85 | 0 | Hydrophobic |
| C23 | CB | ALA- 75 | 3.53 | 0 | Hydrophobic |
| C24 | CB | ASP- 76 | 3.9 | 0 | Hydrophobic |
| C12 | CG1 | ILE- 104 | 3.74 | 0 | Hydrophobic |
| C9 | SG | CYS- 117 | 4.4 | 0 | Hydrophobic |
| C12 | SG | CYS- 117 | 4.05 | 0 | Hydrophobic |
| C9 | CG | ARG- 126 | 4.44 | 0 | Hydrophobic |
| O1 | NE | ARG- 126 | 2.77 | 157.13 | H-Bond (Protein Donor) |
| O1 | NH2 | ARG- 126 | 3.15 | 134.62 | H-Bond (Protein Donor) |
| O1 | CZ | ARG- 126 | 3.38 | 0 | Ionic (Protein Cationic) |
| O1 | OH | TYR- 128 | 2.59 | 166.46 | H-Bond (Protein Donor) |
| O | O | HOH- 634 | 2.92 | 179.95 | H-Bond (Protein Donor) |
