Structure of PDB 4kbb Chain B Binding Site BS04

Receptor Information
>4kbb Chain B (length=417) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNIILNLRYKDNNLIDLSGYGAKVEVYDGVELNDKNQFKLTSSANSKIRV
TQNQNIIFNSVFLDFSVSFWIRIPKYKNDGIQNYIHNEYTIINCMKNNSG
WKISIRGNRIIWTLIDINGKTKSVFFEYNIREDISEYINRWFFVTITNNL
NNAKIYINGKLESNTDIKDIREVIANGEIIFKLDGDIDRTQFIWMKYFSI
FNTELSQSNIEERYKIQSYSEYLKDFWGNPLMYNKEYYMFNAGNKNSYIK
LKKDSPVGEILTRSKYNQNSKYINYRDLYIGEKFIIRRKDIVRKEDYIYL
DFFNLNQEWRVYTYKYFKKEEEKLFLAPISDSDEFYNTIQIKEYDEQPTY
SCQLLFKKDEESTDEIGLIGIHRFYESEYKDYFCISKWYLKEVKRKPYNL
KLGCNWQFIPKDEGWTE
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 chain4kbb Chain F 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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PDB4kbb Structure of dual receptor binding to botulinum neurotoxin B.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E1190 I1240 H1241 S1260 W1262 Y1263
Binding residue
(residue number reindexed from 1)		E321 I371 H372 S386 W388 Y389
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Q898 R967
Catalytic site (residue number reindexed from 1) Q37 R106
Enzyme Commision number 3.4.24.69: bontoxilysin.
Gene Ontology
Cellular Component
GO:0005576 extracellular region

View graph for
Cellular Component
External links
PDB RCSB:4kbb, PDBe:4kbb, PDBj:4kbb
PDBsum4kbb
PubMed23807078
UniProtP10844|BXB_CLOBO Botulinum neurotoxin type B (Gene Name=botB)

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