Structure of PDB 2vu9 Chain A Binding Site BS02

Receptor Information
>2vu9 Chain A (length=425) Species: 36826 (Clostridium botulinum A) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMDTSILNLRYESNHLIDLSRYASKINIGSKVNFDPIDKNQIQLFNLESS
KIEVILKNAIVYNSMYENFSTSFWIRIPKYFNSISLNNEYTIINCMENNS
GWKVSLNYGEIIWTLQDTQEIKQRVVFKYSQMINISDYINRWIFVTITNN
RLNNSKIYINGRLIDQKPISNLGNIHASNNIMFKLDGCRDTHRYIWIKYF
NLFDKELNEKEIKDLYDNQSNSGILKDFWGDYLQYDKPYYMLNLYDPNKY
VDVNNVGIRGYMYLKGPRGSVMTTNIYLNSSLYRGTKFIIKKYASGNKDN
IVRNNDRVYINVVVKNKEYRLATNASQAGVEKILSALEIPDVGNLSQVVV
MKSKNDQGITNKCKMNLQDNNGNDIGFIGFHQFNNIAKLVASNWYNRQIE
RSSRTLGCSWEFIPVDDGWGERPLQ
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 chain2vu9 Chain B Residue 5 [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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PDB2vu9 Crystal Structure of Botulinum Neurotoxin Type a in Complex with the Cell Surface Co-Receptor Gt1B- Insight Into the Toxin-Neuron Interaction.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y1117 F1252 S1275
Binding residue
(residue number reindexed from 1)		Y245 F380 S403
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Q913 N979
Catalytic site (residue number reindexed from 1) Q41 N107
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:2vu9, PDBe:2vu9, PDBj:2vu9
PDBsum2vu9
PubMed18704164
UniProtP0DPI1|BXA1_CLOBH Botulinum neurotoxin type A (Gene Name=botA)

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