Structure of PDB 3s6x Chain B Binding Site BS01

Receptor Information
>3s6x Chain B (length=295) Species: 10886 (Mammalian orthoreovirus 3 Dearing) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGRPVLNQGVTSAGAPLSIRNNRMTMGLNDGLTLSGNNLAIRLPGNTGLN
IQNGGLQFRFNTDQFQIVNNNLTLKTTVFDSINSRIGAIEQSYVASAVTP
LRLNSSTKVLDMLIDSSTLEINSSGQLTVRSTSPNLRYPIADVSGGIGMS
PNYRFRQSMWIGIVSYSGSGLNWRVQVNSDIFIVDDYIHICLPAFDGFSI
ADGGDLSLNFVTGLLPPLLTGDTEPAFHNDVVTYGAQTVAIGLSSGGTPQ
YMSKNLWVEQWQDGVLRLRVEGGGSITHSNSKWPAMTVSYPRSFT
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 chain3s6x Chain E 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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PDB3s6x Crystal structure of reovirus attachment protein sigma1 in complex with sialylated oligosaccharides
Resolution2.25 Å
Binding residue
(original residue number in PDB)		I201 R202 L203 G205 N206 N210
Binding residue
(residue number reindexed from 1)		I41 R42 L43 G45 N46 N50
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0007155 cell adhesion
GO:0019058 viral life cycle
GO:0019062 virion attachment to host cell

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3s6x, PDBe:3s6x, PDBj:3s6x
PDBsum3s6x
PubMed21829363
UniProtP03528|SIGM1_REOVD Outer capsid protein sigma-1 (Gene Name=S1)

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