sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.250 Å
X-ray
2014-01-17
| Name: | Protein BRASSINOSTEROID INSENSITIVE 1 |
|---|---|
| ID: | BRI1_ARATH |
| AC: | O22476 |
| Organism: | Arabidopsis thaliana |
| Reign: | Eukaryota |
| TaxID: | 3702 |
| EC Number: | 2.7.10.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 6 % |
| B | 94 % |
| B-Factor: | 46.389 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.336 | 2325.375 |
| % Hydrophobic | % Polar |
|---|---|
| 35.12 | 64.88 |
| According to VolSite | |
| HET Code: | ANP |
|---|---|
| Formula: | C10H13N6O12P3 |
| Molecular weight: | 502.164 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.48 % |
| Polar Surface area: | 322.68 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 16 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 4 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| -21.5855 | 34.8698 | 90.3486 |
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 |
| C1' | CD1 | ILE- 889 | 4.24 | 0 | Hydrophobic |
| O2G | N | GLY- 893 | 3.29 | 123.1 | H-Bond (Protein Donor) |
| C1' | CG1 | VAL- 897 | 4.28 | 0 | Hydrophobic |
| C5' | CG1 | VAL- 897 | 4.29 | 0 | Hydrophobic |
| N6 | O | GLU- 957 | 3.05 | 168.87 | H-Bond (Ligand Donor) |
| N1 | N | MET- 959 | 2.78 | 163.33 | H-Bond (Protein Donor) |
| O3' | OG | SER- 963 | 2.97 | 158.04 | H-Bond (Protein Donor) |
| C3' | CB | SER- 963 | 4 | 0 | Hydrophobic |
| O2' | OD2 | ASP- 966 | 2.69 | 145.35 | H-Bond (Ligand Donor) |
| O1G | NZ | LYS- 1011 | 3.22 | 0 | Ionic (Protein Cationic) |
| O2B | NZ | LYS- 1011 | 3.89 | 0 | Ionic (Protein Cationic) |
| O2B | OG | SER- 1013 | 2.89 | 155.33 | H-Bond (Protein Donor) |
| O3G | O | HOH- 1343 | 2.61 | 158.9 | H-Bond (Protein Donor) |
