Structure of PDB 1fv3 Chain B Binding Site BS01

Receptor Information
>1fv3 Chain B (length=451) Species: 1513 (Clostridium tetani) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNLDCWVDNEEDIDVILKKSTILNLDINNDIISDISGFNSSVITYPDAQL
VPGINGKAIHLVNNESSEVIVHKAMDIEYNDMFNNFTVSFWLRVPKVSAS
HLEQYGTNEYSIISSMKKHSLSIGSGWSVSLKGNNLIWTLKDSAGEVRQI
TFRDLPDKFNAYLANKWVFITITNDRLSSANLYINGVLMGSAEITGLGAI
REDNNITLKLDRCNNNNQYVSIDKFRIFCKALNPKEIEKLYTSYLSITFL
RDFWGNPLRYDTEYYLIPVASSSKDVQLKNITDYMYLTNAPSYTNGKLNI
YYRRLYNGLKFIIKRYTPNNEIDSFVKSGDFIKLYVSYNNNEHIVGYPKD
GNAFNNLDRILRVGYNAPGIPLYKKMEAVKLRDLKTYSVQLKLYDDKNAS
LGLVGTHNGQIGNDPNRDILIASNWYFNHLKDKILGCDWYFVPTDEGWTN
D
Ligand information
Ligand IDGAL
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-FPRJBGLDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.2C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
OpenEye OEToolkits 1.7.2C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
FormulaC6 H12 O6
Namebeta-D-galactopyranose;
beta-D-galactose;
D-galactose;
galactose
ChEMBLCHEMBL300520
DrugBank
ZINCZINC000002597049
PDB chain1fv3 Chain D Residue 4 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1fv3 The crystal structure of tetanus toxin Hc fragment complexed with a synthetic GT1b analogue suggests cross-linking between ganglioside receptors and the toxin.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D1222 T1270 H1271 W1289
Binding residue
(residue number reindexed from 1)		D358 T406 H407 W425
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) A922 K996
Catalytic site (residue number reindexed from 1) A58 K132
Enzyme Commision number 3.4.24.68: tentoxilysin.
Gene Ontology
Cellular Component
GO:0005576 extracellular region

View graph for
Cellular Component
External links
PDB RCSB:1fv3, PDBe:1fv3, PDBj:1fv3
PDBsum1fv3
PubMed11418600
UniProtP04958|TETX_CLOTE Tetanus toxin (Gene Name=tetX)

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