Structure of PDB 2zoe Chain B Binding Site BS01

Receptor Information
>2zoe 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 IDSLB
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-PFQGKNLYSA-N
SMILES
SoftwareSMILES
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
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
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-beta-neuraminic acid;
N-acetylneuraminic acid;
sialic acid;
O-sialic acid;
5-N-ACETYL-BETA-D-NEURAMINIC ACID;
BETA-SIALIC ACID
ChEMBLCHEMBL165084
DrugBankDB04265
ZINCZINC000003793840
PDB chain2zoe Chain B Residue 2000 [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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PDB2zoe Crystal Structure of the HA3 Subcomponent of Clostridium botulinum Type C Progenitor Toxin
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R460 N514 Y522 Y523 T524 R525
Binding residue
(residue number reindexed from 1)		R257 N311 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:2zoe, PDBe:2zoe, PDBj:2zoe
PDBsum2zoe
PubMed19071137
UniProtP46085|HA70C_CBCP Hemagglutinin components HA-70 type C (Gene Name=HA-70)

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