Structure of PDB 4en6 Chain B Binding Site BS02

Receptor Information
>4en6 Chain B (length=420) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTILPYPNGLYVINKGDGYMRTNDKDLIGTLLIESSTSGSIIQPRLRNTT
RPLFNTSNPTIFSQEYTEARLNDAFNIQLFNTSTTLFKFVEEAPTNKNIS
MKVYNTYEKYELINYQNGNIDDKAEYYLPSLGKCEVSDAPSPQAPVVETP
VDQDGFIQTGPNENIIVGVINPSENIEEISTPIPDDYTYNIPTSIQNNAC
YVLFKVNTTGVYKITTKNNLPPLIIYEAIGSSNRNMNSNNLSNDNIKAIK
YITGLNRSDAKSYLIVSLFKDKNYYIRIPQISSSTTSQLIFKRELGNISD
LADSTVNILDNLNTSGTHYYTRQSPDVGNYISYQLTIPGDFNNIASSIFS
FRTRNNQGIGTLYRLTESINGYNLITINNYSDLLNNVEPISLLNGATYIF
RVKVTELNNYNIIFDAYRNS
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 chain4en6 Chain C Residue 3 [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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PDB4en6 Carbohydrate recognition mechanism of HA70 from Clostridium botulinum deduced from X-ray structures in complexes with sialylated oligosaccharides
Resolution2.56 Å
Binding residue
(original residue number in PDB)		D462 D513 Y522 Y523 T524 R525
Binding residue
(residue number reindexed from 1)		D259 D310 Y319 Y320 T321 R322
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0005576 extracellular region

View graph for
Cellular Component
External links
PDB RCSB:4en6, PDBe:4en6, PDBj:4en6
PDBsum4en6
PubMed22684008
UniProtP46085|HA70C_CBCP Hemagglutinin components HA-70 type C (Gene Name=HA-70)

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