Structure of PDB 1diw Chain A Binding Site BS01

Receptor Information
>1diw Chain A (length=441) Species: 1513 (Clostridium tetani) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDIDVILKKSTILNLDINNDIISDISGFNSSVITYPDAQLVPGINGKAIH
LVNNEESEVIVHKAMDIEYNDMFNNFTVSFWLRVPKVSASHLEQYGTNEY
SIISSMKKHSLSIGSGWSVSLKGNNLIWTLKDSAGEVRQITFRDLPDKFN
AYLANKWVFITITNDRLSSANLYINGVLMGSAEITGLGAIREDNNITLKL
DRCNNNNQYVSIDKFRIFCKALNPKEIEKLYTSYLSITFLRDFWGNPLRY
DTEYYLIPVASSSKDVQLKNITDYMYLTNAPSYTNGKLNIYYRRLYNGLK
FIIKRYTPNNEIDSFVKSGDFIKLYVSYNNNEHIVGYPKDGNAFNNLDRI
LRVGYNAPGIPLYKKMEAVKLRDLKTYSVQLKLYDDKNASLGLVGTHNGQ
IGNDPNRDILIASNWYFNHLKDKILGCDWYFVPTDEGWTND
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 chain1diw Chain A Residue 1400 [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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PDB1diw The structures of the H(C) fragment of tetanus toxin with carbohydrate subunit complexes provide insight into ganglioside binding.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y1124 R1179 T1181 F1195
Binding residue
(residue number reindexed from 1)		Y250 R305 T307 F321
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) A922 K996
Catalytic site (residue number reindexed from 1) A48 K122
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:1diw, PDBe:1diw, PDBj:1diw
PDBsum1diw
PubMed10722735
UniProtP04958|TETX_CLOTE Tetanus toxin (Gene Name=tetX)

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