1G9C
CRYSTAL STRUCTURE OF CLOSTRIDIUM BOTULINUM NEUROTOXIN B COMPLEXED WITH AN INHIBITOR (EXPERIMENT 4)
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004222 | molecular_function | metalloendopeptidase activity |
| A | 0005515 | molecular_function | protein binding |
| 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 | 0008289 | molecular_function | lipid 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 | 4 |
| Details | BINDING SITE FOR RESIDUE ZN A 1291 |
| Chain | Residue |
| A | HIS229 |
| A | HIS233 |
| A | HOH1564 |
| A | HOH1675 |
| site_id | AC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE ZN A 1294 |
| Chain | Residue |
| A | GLN258 |
| A | PHE373 |
| A | BAB1292 |
| site_id | AC3 |
| Number of Residues | 16 |
| Details | BINDING SITE FOR RESIDUE BAB A 1292 |
| Chain | Residue |
| A | ARG369 |
| A | TYR372 |
| A | PHE373 |
| A | SER374 |
| A | ASP375 |
| A | SER376 |
| A | GLU451 |
| A | LEU453 |
| A | PHE455 |
| A | THR709 |
| A | GLN710 |
| A | THR713 |
| A | ZN1294 |
| A | HOH1523 |
| A | ASP68 |
| A | GLN258 |
| site_id | AC4 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE BAB A 1293 |
| Chain | Residue |
| A | ASN203 |
| A | ARG217 |
| A | ASP375 |
| A | LEU377 |
| A | ASP447 |
| A | ASP452 |
| A | PHE537 |
| A | LEU540 |
| A | GLU716 |
| A | LYS720 |
| A | TYR724 |
| A | HOH1642 |
Functional Information from PROSITE/UniProt
| site_id | PS00142 |
| Number of Residues | 10 |
| Details | ZINC_PROTEASE Neutral zinc metallopeptidases, zinc-binding region signature. ILMHELIHVL |
| Chain | Residue | Details |
| A | ILE226-LEU235 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 51 |
| Details | Region: {"description":"Belt; not required for channel formation","evidences":[{"source":"PubMed","id":"10932256","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 221 |
| Details | Region: {"description":"N-terminus of receptor binding domain (N-RBD)","evidences":[{"source":"UniProtKB","id":"P0DPI0","evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 211 |
| Details | Region: {"description":"C-terminus of receptor binding domain (C-RBD)","evidences":[{"source":"UniProtKB","id":"P0DPI0","evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 3 |
| Details | Motif: {"description":"Host ganglioside-binding motif","evidences":[{"source":"PubMed","id":"10932256","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"14731268","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"17185412","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI5 |
| Number of Residues | 1 |
| Details | Active site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU10095","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI6 |
| Number of Residues | 2 |
| Details | Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU10095","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"10932256","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"1429690","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"1EPW","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1F31","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2NP0","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI7 |
| Number of Residues | 1 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"10932256","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1EPW","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1F31","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2NP0","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI8 |
| Number of Residues | 1 |
| Details | Binding site: {"evidences":[{"source":"PDB","id":"4KBB","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI9 |
| Number of Residues | 2 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"10932256","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"14731268","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"4KBB","evidenceCode":"ECO:0007744"}]} |
| 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 | TYR372 | |
| A | ARG369 | |
| A | GLU267 |
| site_id | MCSA1 |
| Number of Residues | 5 |
| Details | M-CSA 626 |
| Chain | Residue | Details |
| A | HIS229 | metal ligand |
| A | GLU230 | proton acceptor, proton donor |
| A | HIS233 | metal ligand |
| A | GLU267 | metal ligand |
| A | ARG369 | electrostatic stabiliser |
