Structure of PDB 3htt Chain A Binding Site BS01
Receptor Information
>3htt Chain A (length=324) Species:
666057
(Influenza A virus (A/WDK/JX/12416/2005(H1N1))) [
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DTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDNHNGKLCKLNGIAPL
QLGKCNVAGWLLGNPECDLLLTANSWSYIIETSNSENGTCYPGEFIDYEE
LREQLSSVSSFERFEIFPKASSWPNHETTKGVTAACSYFGASSFYRNLLW
ITKKGTSYPKLSKSYTNNKGKEVLVLWGVHHPPTTSEQQTLYQNTDAYVS
VGSSKYNRRFTPEIAARPKVRGQAGRMNYYWTLLDQGDTITFEATGNLIA
PWYAFALNKGSDSGIITSDAPVHNCDTKCQTPHGAINSTLPFQNVHPITI
GECPKYVKSTKLRMATGLRNIPSI
Ligand information
Ligand ID
SIA
InChI
InChI=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
InChIKey
SQVRNKJHWKZAKO-YRMXFSIDSA-N
SMILES
Software
SMILES
CACTVS 3.341
CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.5.0
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
OpenEye OEToolkits 1.5.0
CC(=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 10.04
O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
CACTVS 3.341
CC(=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
Formula
C11 H19 N O9
Name
N-acetyl-alpha-neuraminic acid;
N-acetylneuraminic acid;
sialic acid;
alpha-sialic acid;
O-SIALIC ACID
ChEMBL
CHEMBL1234621
DrugBank
DB03721
ZINC
ZINC000004081651
PDB chain
3htt Chain D Residue 3 [
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Receptor-Ligand Complex Structure
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PDB
3htt
The hemagglutinin structure of an avian H1N1 influenza A virus
Resolution
2.95 Å
Binding residue
(original residue number in PDB)
Y95 K133 V135 T136 A137 W153 H183 E190 L194 Q226
Binding residue
(residue number reindexed from 1)
Y91 K130 V132 T133 A134 W150 H180 E187 L191 Q223
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0046789
host cell surface receptor binding
Biological Process
GO:0019064
fusion of virus membrane with host plasma membrane
Cellular Component
GO:0019031
viral envelope
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:3htt
,
PDBe:3htt
,
PDBj:3htt
PDBsum
3htt
PubMed
19628241
UniProt
C7C6F1
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