3V0A
2.7 angstrom crystal structure of BoNT/Ai in complex with NTNHA
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 |
| B | 0004222 | molecular_function | metalloendopeptidase activity |
| B | 0005515 | molecular_function | protein binding |
| B | 0005576 | cellular_component | extracellular region |
| B | 0006508 | biological_process | proteolysis |
| B | 0008270 | molecular_function | zinc ion binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ZN A 1297 |
| Chain | Residue |
| A | HIS223 |
| A | HIS227 |
| A | GLU262 |
| A | HOH1361 |
| site_id | AC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CA A 1298 |
| Chain | Residue |
| A | HOH1491 |
| A | ALA575 |
| A | ASN578 |
| A | ARG581 |
| A | HOH1333 |
| A | HOH1490 |
| site_id | AC3 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1299 |
| Chain | Residue |
| A | GLU775 |
| A | LYS779 |
| A | ASN940 |
| A | LYS1077 |
| A | GLU1078 |
| site_id | AC4 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1300 |
| Chain | Residue |
| A | ASN763 |
| A | THR990 |
| A | ASN1046 |
| site_id | AC5 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1301 |
| Chain | Residue |
| A | SER1002 |
| A | ILE1005 |
| site_id | AC6 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1302 |
| Chain | Residue |
| A | VAL1143 |
| A | MET1144 |
| A | TYR1149 |
| A | GLU1293 |
| A | ARG1294 |
| site_id | AC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1303 |
| Chain | Residue |
| A | VAL621 |
| A | THR623 |
| B | GLN577 |
| B | GLU578 |
| site_id | AC8 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1304 |
| Chain | Residue |
| A | ASN959 |
| A | ASN960 |
| A | GLU961 |
| A | ARG1061 |
| site_id | AC9 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1305 |
| Chain | Residue |
| A | LYS929 |
| A | ASN930 |
| A | HOH1422 |
| A | HOH1476 |
| site_id | BC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1306 |
| Chain | Residue |
| A | SER79 |
| A | THR80 |
| A | ASP81 |
| site_id | BC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1307 |
| Chain | Residue |
| A | GLY169 |
| A | HIS170 |
| A | LEU173 |
| A | GLU529 |
| site_id | BC3 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1308 |
| Chain | Residue |
| A | SER295 |
| A | ASN298 |
| A | HOH1434 |
| site_id | BC4 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1309 |
| Chain | Residue |
| A | LEU416 |
| A | ASN418 |
| A | HOH1342 |
| site_id | BC5 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1310 |
| Chain | Residue |
| A | LYS417 |
| A | GLY421 |
| A | LEU422 |
| B | ASN15 |
| site_id | BC6 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE SO4 B 1195 |
| Chain | Residue |
| B | LYS356 |
| B | GLY420 |
| B | ASP421 |
| B | GLY422 |
| B | LYS486 |
| B | HOH1212 |
| site_id | BC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE SO4 B 1196 |
| Chain | Residue |
| B | ASN352 |
| B | ASN353 |
| B | LEU355 |
| B | LYS361 |
| B | HOH1282 |
| site_id | BC8 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE SO4 B 1197 |
| Chain | Residue |
| B | ASN335 |
| B | ASN337 |
| site_id | BC9 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE SO4 B 1198 |
| Chain | Residue |
| B | LYS919 |
| B | LYS924 |
| site_id | CC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 B 1199 |
| Chain | Residue |
| A | ARG1179 |
| A | GLN1240 |
| B | ARG1049 |
| site_id | CC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 B 1200 |
| Chain | Residue |
| B | SER50 |
| B | LEU51 |
| B | SER52 |
| site_id | CC3 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE SO4 B 1201 |
| Chain | Residue |
| B | ARG249 |
| B | SER425 |
| site_id | CC4 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE MES B 1202 |
| Chain | Residue |
| B | THR284 |
| B | LYS292 |
| site_id | CC5 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE MES B 1203 |
| Chain | Residue |
| B | MET414 |
| B | ALA506 |
| B | ASN508 |
| B | THR509 |
| B | ASN510 |
| B | ASN511 |
| B | VAL523 |
| site_id | CC6 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE MES B 1204 |
| Chain | Residue |
| B | TYR1164 |
| B | ASN1181 |
| site_id | CC7 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE MES B 1205 |
| Chain | Residue |
| B | ASP65 |
| B | SER66 |
| B | ASP394 |
| site_id | CC8 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE SO4 C 144 |
| Chain | Residue |
| C | ARG100 |
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","evidences":[{"source":"UniProtKB","id":"P0DPI0","evidenceCode":"ECO:0000250"}]} |
| 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 | 3 |
| Details | Motif: {"description":"Host ganglioside-binding motif","evidences":[{"source":"UniProtKB","id":"P0DPI0","evidenceCode":"ECO:0000250"}]} |
| 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_FI12 |
| Number of Residues | 363 |
| Details | Region: {"description":"C-heavy chain nHC; required for protection of BoNT/A at pH 2.0","evidences":[{"source":"PubMed","id":"22363010","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
