sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 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: | 76.516 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.644 | 637.875 |
| % Hydrophobic | % Polar |
|---|---|
| 47.09 | 52.91 |
| According to VolSite | |
| HET Code: | QI1 |
|---|---|
| Formula: | C18H21Cl2N2O2 |
| Molecular weight: | 368.278 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.75 % |
| Polar Surface area: | 53.77 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 3 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| -21.6457 | 39.4731 | -6.42746 |
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 |
| CL2 | CB | VAL- 68 | 3.32 | 0 | Hydrophobic |
| C10 | CB | PRO- 69 | 4.33 | 0 | Hydrophobic |
| C15 | CB | PRO- 69 | 3.61 | 0 | Hydrophobic |
| N1 | O | PHE- 163 | 2.93 | 155.08 | H-Bond (Ligand Donor) |
| CL1 | CB | PHE- 194 | 3.69 | 0 | Hydrophobic |
| C12 | CB | PHE- 194 | 3.6 | 0 | Hydrophobic |
| CL1 | CB | PHE- 196 | 3.76 | 0 | Hydrophobic |
| CL1 | CD | ARG- 363 | 3.61 | 0 | Hydrophobic |
| C12 | CD | ARG- 363 | 3.76 | 0 | Hydrophobic |
| O2 | OH | TYR- 366 | 2.83 | 155.55 | H-Bond (Protein Donor) |
| C2 | CZ | TYR- 366 | 4.47 | 0 | Hydrophobic |
| CL1 | CB | ASN- 368 | 4.34 | 0 | Hydrophobic |
| C14 | CB | ASN- 368 | 4.35 | 0 | Hydrophobic |
| C11 | CB | ASN- 368 | 3.89 | 0 | Hydrophobic |
| CL2 | CE1 | PHE- 369 | 3.85 | 0 | Hydrophobic |
| O1 | ZN | ZN- 431 | 2.11 | 0 | Metal Acceptor |
| O2 | ZN | ZN- 431 | 2.25 | 0 | Metal Acceptor |
