sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.700 Å
X-ray
2008-02-04
| Name: | Protein TRANSPORT INHIBITOR RESPONSE 1 |
|---|---|
| ID: | TIR1_ARATH |
| AC: | Q570C0 |
| Organism: | Arabidopsis thaliana |
| Reign: | Eukaryota |
| TaxID: | 3702 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 30.509 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.624 | 705.375 |
| % Hydrophobic | % Polar |
|---|---|
| 51.20 | 48.80 |
| According to VolSite | |
| HET Code: | 2S2 |
|---|---|
| Formula: | C14H16NO2 |
| Molecular weight: | 230.282 g/mol |
| DrugBank ID: | DB06980 |
| Buried Surface Area: | 55.9 % |
| Polar Surface area: | 55.92 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 18.2091 | 11.9681 | 33.7654 |
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 |
| CAR | CZ | PHE- 82 | 4.17 | 0 | Hydrophobic |
| CAK | CE1 | PHE- 82 | 3.93 | 0 | Hydrophobic |
| CAL | CD1 | LEU- 378 | 3.75 | 0 | Hydrophobic |
| CAK | CZ | PHE- 380 | 3.73 | 0 | Hydrophobic |
| CAJ | CZ | PHE- 380 | 3.96 | 0 | Hydrophobic |
| OAB | NE | ARG- 403 | 2.52 | 164.23 | H-Bond (Protein Donor) |
| OAB | NH2 | ARG- 403 | 3.05 | 130.41 | H-Bond (Protein Donor) |
| OAB | CZ | ARG- 403 | 3.22 | 0 | Ionic (Protein Cationic) |
| NM | O | LEU- 404 | 3.35 | 142.89 | H-Bond (Ligand Donor) |
| OAC | NH2 | ARG- 436 | 3.45 | 143.04 | H-Bond (Protein Donor) |
| CAP | CB | SER- 438 | 3.91 | 0 | Hydrophobic |
| CAE | CB | SER- 462 | 3.7 | 0 | Hydrophobic |
| CAD | CB | ALA- 464 | 3.51 | 0 | Hydrophobic |
