Structure of PDB 3r4s Chain A Binding Site BS02

Receptor Information
>3r4s Chain A (length=424) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMANINDSKILSLQNRKNTLVDTSGYNAEVSEEGDVQLNPIFPFDFKLGS
SGEDRGKVIVTQNENIVYNSMYESFSISFWIRINKWVSNLPGYTIIDSVK
NNSGWSIGIISNFLVFTLKQNEDSEQSINFSYDISNNAPGYNKWFFVTVT
NNMMGNMKIYINGKLIDTIKVKELTGINFSKTITFEINKIPDTGDSDNIN
MWIRDFYIFAKELDGKDINILFNSLQYTNVVKDYWGNDLRYNKEYYMVNI
DYLNRYMYANSRQIVFNTRRNNNDFNEGYKIIIKRIRGNTNDTRVRGGDI
LYFDMTINNKAYNLFMKNETMYADNHSTEDIYAIGLREQTKDINDNIIFQ
IQPMNNTYYYASQIFKSNFNGENISGICSIGTYRFRLGGDWYRHNYLVPT
VKQGNYASLLESTSTHWGFVPVSE
Ligand information
Ligand IDSIA
InChIInChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1
InChIKeySQVRNKJHWKZAKO-YRMXFSIDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
ACDLabs 10.04O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
FormulaC11 H19 N O9
NameN-acetyl-alpha-neuraminic acid;
N-acetylneuraminic acid;
sialic acid;
alpha-sialic acid;
O-SIALIC ACID
ChEMBLCHEMBL1234621
DrugBankDB03721
ZINCZINC000004081651
PDB chain3r4s Chain A Residue 6859 [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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PDB3r4s The biological activity of botulinum neurotoxin type C is dependent upon novel types of ganglioside binding sites.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Y1169 D1171 N1180 Q1206 T1207
Binding residue
(residue number reindexed from 1)		Y302 D304 N313 Q339 T340
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K910 I973
Catalytic site (residue number reindexed from 1) K47 I110
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:3r4s, PDBe:3r4s, PDBj:3r4s
PDBsum3r4s
PubMed21542861
UniProtP18640|BXC_CBCP Botulinum neurotoxin type C

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