sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.150 Å
X-ray
2012-08-01
| Name: | Biogenic amine-binding protein |
|---|---|
| ID: | Q86PT9_RHOPR |
| AC: | Q86PT9 |
| Organism: | Rhodnius prolixus |
| Reign: | Eukaryota |
| TaxID: | 13249 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| D | 100 % |
| B-Factor: | 43.659 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.531 | 678.375 |
| % Hydrophobic | % Polar |
|---|---|
| 41.29 | 58.71 |
| According to VolSite | |
| HET Code: | TSS |
|---|---|
| Formula: | C10H13N2 |
| Molecular weight: | 161.224 g/mol |
| DrugBank ID: | DB08653 |
| Buried Surface Area: | 68.76 % |
| Polar Surface area: | 43.43 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 0 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 39.5964 | 2.08742 | 28.3121 |
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 |
| N1 | OD2 | ASP- 72 | 3.47 | 131.78 | H-Bond (Ligand Donor) |
| N1 | OD1 | ASP- 72 | 2.8 | 174.6 | H-Bond (Ligand Donor) |
| N1 | OD2 | ASP- 72 | 3.47 | 0 | Ionic (Ligand Cationic) |
| N1 | OD1 | ASP- 72 | 2.8 | 0 | Ionic (Ligand Cationic) |
| CE3 | CD1 | LEU- 107 | 3.83 | 0 | Hydrophobic |
| CZ3 | CG2 | VAL- 109 | 3.52 | 0 | Hydrophobic |
| CB | CG1 | VAL- 124 | 4.42 | 0 | Hydrophobic |
| CE3 | CG1 | VAL- 124 | 3.98 | 0 | Hydrophobic |
| CE2 | CG2 | VAL- 124 | 3.83 | 0 | Hydrophobic |
| CB | CD2 | LEU- 134 | 4.27 | 0 | Hydrophobic |
| NE1 | OE1 | GLN- 138 | 2.94 | 168.09 | H-Bond (Ligand Donor) |
