sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 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: | 30.971 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.509 | 695.250 |
| % Hydrophobic | % Polar |
|---|---|
| 43.20 | 56.80 |
| According to VolSite | |
| HET Code: | 2S8 |
|---|---|
| Formula: | C21H29N2O4 |
| Molecular weight: | 373.466 g/mol |
| DrugBank ID: | DB06982 |
| Buried Surface Area: | 44.36 % |
| Polar Surface area: | 94.25 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 11 |
| X | Y | Z |
|---|---|---|
| -4.81004 | 13.6105 | 33.3778 |
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 |
| CAZ | CZ | PHE- 82 | 4.28 | 0 | Hydrophobic |
| CAO | CZ | PHE- 82 | 3.82 | 0 | Hydrophobic |
| CAC | CD1 | PHE- 82 | 3.87 | 0 | Hydrophobic |
| CAL | CE1 | PHE- 82 | 3.59 | 0 | Hydrophobic |
| CAA | CB | ASN- 83 | 4.35 | 0 | Hydrophobic |
| CAQ | CD1 | LEU- 378 | 3.98 | 0 | Hydrophobic |
| CAQ | CZ | PHE- 380 | 4.38 | 0 | Hydrophobic |
| CAM | CZ | PHE- 380 | 3.65 | 0 | Hydrophobic |
| OAF | CZ | ARG- 403 | 2.79 | 0 | Ionic (Protein Cationic) |
| OAF | NH2 | ARG- 403 | 2.69 | 120.41 | H-Bond (Protein Donor) |
| NAS | O | LEU- 404 | 3.11 | 149.3 | H-Bond (Ligand Donor) |
| CAY | CB | SER- 438 | 4.28 | 0 | Hydrophobic |
| CAJ | CB | SER- 462 | 3.73 | 0 | Hydrophobic |
| CAG | CB | ALA- 464 | 3.5 | 0 | Hydrophobic |
