sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.090 Å
X-ray
2008-03-11
| Name: | S-norcoclaurine synthase |
|---|---|
| ID: | NCS_THLFG |
| AC: | Q67A25 |
| Organism: | Thalictrum flavum subsp. glaucum |
| Reign: | Eukaryota |
| TaxID: | 150095 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 31.767 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 19 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.569 | 546.750 |
| % Hydrophobic | % Polar |
|---|---|
| 69.75 | 30.25 |
| According to VolSite | |
| HET Code: | LDP |
|---|---|
| Formula: | C8H12NO2 |
| Molecular weight: | 154.186 g/mol |
| DrugBank ID: | DB00988 |
| Buried Surface Area: | 58.37 % |
| Polar Surface area: | 68.1 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 3 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 25.4958 | 4.77091 | 1.63809 |
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 |
| C7 | CD1 | LEU- 72 | 3.93 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 76 | 3.94 | 0 | Hydrophobic |
| C5 | SD | MET- 97 | 3.33 | 0 | Hydrophobic |
| C1 | CE | MET- 97 | 3.43 | 0 | Hydrophobic |
| O2 | OH | TYR- 108 | 2.95 | 158.3 | H-Bond (Ligand Donor) |
| C4 | CB | PRO- 179 | 3.7 | 0 | Hydrophobic |
| C7 | CE | MET- 183 | 3.85 | 0 | Hydrophobic |
| C2 | CG | MET- 183 | 3.71 | 0 | Hydrophobic |
