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
2003-02-10
| Name: | Gastrotropin |
|---|---|
| ID: | FABP6_HUMAN |
| AC: | P51161 |
| 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: | 45 |
| Including | |
| Standard Amino Acids: | 45 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.496 | 793.125 |
| % Hydrophobic | % Polar |
|---|---|
| 60.85 | 39.15 |
| According to VolSite | |
| HET Code: | TCH |
|---|---|
| Formula: | C26H44NO7S |
| Molecular weight: | 514.695 g/mol |
| DrugBank ID: | DB04348 |
| Buried Surface Area: | 69.68 % |
| Polar Surface area: | 155.37 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 4 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 1.48674 | -2.01157 | 10.6453 |
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 |
| C21 | CE | MET- 18 | 4.48 | 0 | Hydrophobic |
| C23 | CE | MET- 18 | 4.28 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 21 | 3.9 | 0 | Hydrophobic |
| C26 | CB | ALA- 31 | 4.3 | 0 | Hydrophobic |
| C3 | CE3 | TRP- 49 | 3.9 | 0 | Hydrophobic |
| C4 | CD2 | TRP- 49 | 3.5 | 0 | Hydrophobic |
| C6 | CB | TRP- 49 | 4.31 | 0 | Hydrophobic |
| C15 | CG | GLN- 51 | 4.43 | 0 | Hydrophobic |
| C26 | CD2 | TYR- 53 | 3.5 | 0 | Hydrophobic |
| C16 | CE | MET- 59 | 3.75 | 0 | Hydrophobic |
| C7 | CB | ASN- 61 | 3.6 | 0 | Hydrophobic |
| C5 | CE2 | PHE- 63 | 3.76 | 0 | Hydrophobic |
| C8 | CG2 | ILE- 71 | 4.12 | 0 | Hydrophobic |
| C18 | CG2 | ILE- 71 | 4.2 | 0 | Hydrophobic |
| C19 | CG2 | ILE- 71 | 3.95 | 0 | Hydrophobic |
| C16 | SD | MET- 74 | 4.09 | 0 | Hydrophobic |
| C26 | CG | MET- 74 | 4.33 | 0 | Hydrophobic |
| C22 | SD | MET- 74 | 3.41 | 0 | Hydrophobic |
| C18 | CZ | PHE- 79 | 4.21 | 0 | Hydrophobic |
| C19 | CG2 | VAL- 83 | 4.12 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 90 | 3.85 | 0 | Hydrophobic |
| C19 | CG2 | VAL- 92 | 4.22 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 92 | 4 | 0 | Hydrophobic |
| C11 | CZ | PHE- 94 | 3.89 | 0 | Hydrophobic |
| C19 | CE1 | PHE- 94 | 4.12 | 0 | Hydrophobic |
| O12 | NH1 | ARG- 121 | 3.44 | 146.43 | H-Bond (Protein Donor) |
