3BTA
CRYSTAL STRUCTURE OF BOTULINUM NEUROTOXIN SEROTYPE A
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004222 | molecular_function | metalloendopeptidase activity |
| A | 0005576 | cellular_component | extracellular region |
| A | 0006508 | biological_process | proteolysis |
| A | 0008233 | molecular_function | peptidase activity |
| A | 0008237 | molecular_function | metallopeptidase activity |
| A | 0008270 | molecular_function | zinc ion binding |
| A | 0008320 | molecular_function | protein transmembrane transporter activity |
| A | 0016787 | molecular_function | hydrolase activity |
| A | 0035821 | biological_process | modulation of process of another organism |
| A | 0044161 | cellular_component | host cell cytoplasmic vesicle |
| A | 0044164 | cellular_component | host cell cytosol |
| A | 0044231 | cellular_component | host cell presynaptic membrane |
| A | 0046872 | molecular_function | metal ion binding |
| A | 0071806 | biological_process | protein transmembrane transport |
| A | 0090729 | molecular_function | toxin activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE ZN A 1311 |
| Chain | Residue |
| A | HIS222 |
| A | HIS226 |
| A | GLU261 |
Functional Information from PROSITE/UniProt
| site_id | PS00142 |
| Number of Residues | 10 |
| Details | ZINC_PROTEASE Neutral zinc metallopeptidases, zinc-binding region signature. TLAHELIHAG |
| Chain | Residue | Details |
| A | THR219-GLY228 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 40 |
| Details | Transmembrane: {"description":"Helical","evidences":[{"evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 53 |
| Details | Region: {"description":"Belt; not required for channel formation","evidences":[{"source":"PubMed","id":"22158863","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 219 |
| Details | Region: {"description":"N-terminus of receptor binding domain (N-RBD)","evidences":[{"source":"PubMed","id":"17173035","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"9783750","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 203 |
| Details | Region: {"description":"C-terminus of receptor binding domain (C-RBD)","evidences":[{"source":"PubMed","id":"19096517","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI5 |
| Number of Residues | 3 |
| Details | Motif: {"description":"Host ganglioside-binding motif; interacts with GT1b","evidences":[{"source":"PubMed","id":"18704164","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27958736","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"14731268","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"19650874","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"2VU9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5TPB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5TPC","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI6 |
| Number of Residues | 1 |
| Details | Active site: {"description":"Proton acceptor","evidences":[{"source":"PROSITE-ProRule","id":"PRU10095","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"10694409","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI7 |
| Number of Residues | 1 |
| Details | Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU10095","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"15592454","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19351593","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1XTF","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1XTG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2W2D","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3V0A","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3V0B","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI8 |
| Number of Residues | 1 |
| Details | Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU10095","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"15592454","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19351593","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"7578132","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"1XTF","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1XTG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2W2D","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3V0A","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3V0B","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI9 |
| Number of Residues | 1 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"15592454","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19351593","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11700044","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"1XTF","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1XTG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2W2D","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3V0A","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3V0B","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI10 |
| Number of Residues | 221 |
| Details | Region: {"description":"N-terminus of receptor binding domain (N-RBD)","evidences":[{"source":"PubMed","id":"19096517","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI11 |
| Number of Residues | 1 |
| Details | Region: {"description":"Interaction with host ganglioside GT1b","evidences":[{"source":"PubMed","id":"18704164","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27958736","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"14731268","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"2VU9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5TPB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5TPC","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI12 |
| Number of Residues | 1 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"18704164","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27958736","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"2VU9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5TPB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5TPC","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI13 |
| Number of Residues | 1 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"18704164","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27958736","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"14731268","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"2VU9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5TPB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5TPC","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI14 |
| Number of Residues | 2 |
| Details | Site: {"description":"Transition state stabilizer","evidences":[{"source":"PubMed","id":"11827515","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1i1e |
| Chain | Residue | Details |
| A | ARG362 | |
| A | GLU261 | |
| A | TYR365 |
