sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2011-01-28
| Name: | Botulinum neurotoxin type A |
|---|---|
| ID: | BXA1_CLOBH |
| AC: | A5HZZ9 |
| Organism: | Clostridium botulinum |
| Reign: | Bacteria |
| TaxID: | 441771 |
| EC Number: | 3.4.24.69 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 44.234 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.874 | 438.750 |
| % Hydrophobic | % Polar |
|---|---|
| 51.54 | 48.46 |
| According to VolSite | |
| HET Code: | QI2 |
|---|---|
| Formula: | C24H33F2N2O3 |
| Molecular weight: | 435.527 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 54.53 % |
| Polar Surface area: | 63 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 12 |
| X | Y | Z |
|---|---|---|
| -8.84494 | 38.3406 | -16.5828 |
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 |
| CBA | CG1 | VAL- 68 | 3.37 | 0 | Hydrophobic |
| FBE | CG2 | VAL- 68 | 3.38 | 0 | Hydrophobic |
| CBB | CG | PRO- 69 | 4.04 | 0 | Hydrophobic |
| CBC | CB | PRO- 69 | 4.21 | 0 | Hydrophobic |
| CAM | CG | PRO- 69 | 3.94 | 0 | Hydrophobic |
| CAO | CB | PRO- 69 | 3.66 | 0 | Hydrophobic |
| NAB | O | PHE- 163 | 2.85 | 162.7 | H-Bond (Ligand Donor) |
| CAR | CD2 | PHE- 163 | 4.39 | 0 | Hydrophobic |
| FAP | CE2 | PHE- 194 | 3.35 | 0 | Hydrophobic |
| CAR | CE1 | PHE- 194 | 4.42 | 0 | Hydrophobic |
| CAR | CG2 | THR- 220 | 3.77 | 0 | Hydrophobic |
| OAA | OE2 | GLU- 224 | 2.65 | 156.53 | H-Bond (Protein Donor) |
| CAF | CZ | TYR- 366 | 4.32 | 0 | Hydrophobic |
| CAG | CE1 | TYR- 366 | 4.46 | 0 | Hydrophobic |
| FBE | CD2 | LEU- 367 | 3.29 | 0 | Hydrophobic |
| FAP | CB | ASN- 368 | 3.24 | 0 | Hydrophobic |
| OAA | ZN | ZN- 431 | 2.05 | 0 | Metal Acceptor |
| OAD | ZN | ZN- 431 | 2.67 | 0 | Metal Acceptor |
