Structure of PDB 1hgi Chain A Binding Site BS01

Receptor Information
>1hgi Chain A (length=328) Species: 132504 (Influenza A virus (A/X-31(H3N2))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDLPGNDNSTATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGK
ICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPY
DVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSNACKRGPGSGFFSR
LNWLTKSGSTYPVLNVTMPNNDNFDKLYIWGIHHPSTNQEQTSLYVQASG
RVTVSTRRSQQTIIPNIGSRPWVRGLSSRISIYWTIVKPGDVLVINSNGN
LIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKI
TYGACPKYVKQNTLKLATGMRNVPEKQT
Ligand information
Ligand IDANA
InChIInChI=1S/C14H23NO10/c1-6(17)15-10-9(24-7(2)18)4-14(23-3,13(21)22)25-12(10)11(20)8(19)5-16/h8-12,16,19-20H,4-5H2,1-3H3,(H,15,17)(H,21,22)/t8-,9+,10-,11-,12-,14-/m1/s1
InChIKeyLWHOUUJWFGBXPR-SVALUAMDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CO[C]1(C[CH](OC(C)=O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CO)C(O)=O
CACTVS 3.341CO[C@@]1(C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(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)OC)OC(=O)C
ACDLabs 10.04O=C(O)C1(OC)OC(C(O)C(O)CO)C(NC(=O)C)C(OC(=O)C)C1
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC)OC(=O)C
FormulaC14 H23 N O10
Namemethyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
4-O-ACETYL-ALPHA-2-OMETHYL-5-N-ACETYL-ALPHA-D-NEURAMINIC ACID;
methyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
methyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosidonic acid;
methyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-galacto-non-2-ulosidonic acid
ChEMBL
DrugBank
ZINCZINC000031976737
PDB chain1hgi Chain A Residue 349 [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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PDB1hgi Binding of influenza virus hemagglutinin to analogs of its cell-surface receptor, sialic acid: analysis by proton nuclear magnetic resonance spectroscopy and X-ray crystallography.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y98 G135 S136 N137 S145 W153 H183 E190 L194 L226 S228
Binding residue
(residue number reindexed from 1)		Y98 G135 S136 N137 S145 W153 H183 E190 L194 L226 S228
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.68,Kd=2.1mM
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:1hgi, PDBe:1hgi, PDBj:1hgi
PDBsum1hgi
PubMed1327122
UniProtP03438|HEMA_I000X Hemagglutinin (Gene Name=HA)

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