sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.850 Å
X-ray
2001-09-05
| Name: | Chalcone--flavonone isomerase 1 |
|---|---|
| ID: | CFI1_MEDSA |
| AC: | P28012 |
| Organism: | Medicago sativa |
| Reign: | Eukaryota |
| TaxID: | 3879 |
| EC Number: | 5.5.1.6 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 70.379 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.683 | 425.250 |
| % Hydrophobic | % Polar |
|---|---|
| 73.81 | 26.19 |
| According to VolSite | |
| HET Code: | DFV |
|---|---|
| Formula: | C15H12O4 |
| Molecular weight: | 256.253 g/mol |
| DrugBank ID: | DB03601 |
| Buried Surface Area: | 70.52 % |
| Polar Surface area: | 66.76 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 27.534 | 21.5262 | 32.7994 |
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 |
| C4 | CG | ARG- 36 | 4.25 | 0 | Hydrophobic |
| C8 | CB | ARG- 36 | 4.13 | 0 | Hydrophobic |
| C12 | CG | LEU- 38 | 3.81 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 38 | 4.21 | 0 | Hydrophobic |
| C12 | CB | PHE- 47 | 4.2 | 0 | Hydrophobic |
| C8 | CG2 | THR- 48 | 3.31 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 50 | 4.3 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 101 | 3.65 | 0 | Hydrophobic |
| C15 | CD1 | PHE- 106 | 3.23 | 0 | Hydrophobic |
| C9 | CE1 | PHE- 106 | 3.43 | 0 | Hydrophobic |
| C15 | CB | PHE- 106 | 4.23 | 0 | Hydrophobic |
| C10 | CB | LYS- 109 | 3.79 | 0 | Hydrophobic |
| C14 | CG | LYS- 109 | 3.28 | 0 | Hydrophobic |
| C9 | CG2 | VAL- 110 | 4.12 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 110 | 4.36 | 0 | Hydrophobic |
| C4 | CG2 | VAL- 110 | 4.01 | 0 | Hydrophobic |
| C5 | CG2 | VAL- 110 | 3.78 | 0 | Hydrophobic |
| C1 | CB | ASN- 113 | 4.31 | 0 | Hydrophobic |
| O3 | OG1 | THR- 190 | 3.06 | 157.02 | H-Bond (Ligand Donor) |
| C1 | CB | THR- 190 | 4.41 | 0 | Hydrophobic |
| C2 | CG | MET- 191 | 3.92 | 0 | Hydrophobic |
| C3 | SD | MET- 191 | 4 | 0 | Hydrophobic |
