Structure of PDB 1hgj Chain A Binding Site BS01

Receptor Information
>1hgj 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 IDAMN
InChIInChI=1S/C12H22N2O8/c1-5(15)14-8-6(16)3-12(21-2,11(19)20)22-10(8)9(18)7(17)4-13/h6-10,16-18H,3-4,13H2,1-2H3,(H,14,15)(H,19,20)/t6-,7+,8+,9+,10+,12+/m0/s1
InChIKeyLMLQOZLLZRAPEM-MIDKXNQYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C1(OC)OC(C(O)C(O)CN)C(NC(=O)C)C(O)C1
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CN)O)O)(C(=O)O)OC)O
CACTVS 3.341CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CN)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](CN)O)O)(C(=O)O)OC)O
CACTVS 3.341CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CN)C(O)=O
FormulaC12 H22 N2 O8
Namemethyl 5-acetamido-9-amino-3,5,9-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
9-DEOXY-9-AMINO-2-O-METHYL-5-N-ACETYL-ALPHA-D-NEURAMINIC ACID;
methyl 5-acetamido-9-amino-3,5,9-trideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
methyl 5-acetamido-9-amino-3,5,9-trideoxy-D-glycero-D-galacto-non-2-ulosidonic acid;
methyl 5-acetamido-9-amino-3,5,9-trideoxy-D-glycero-galacto-non-2-ulosidonic acid
ChEMBL
DrugBank
ZINCZINC000005884110
PDB chain1hgj 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1hgj 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 E190 L194 L226
Binding residue
(residue number reindexed from 1)		Y98 G135 S136 N137 E190 L194 L226
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=1.66,Kd=22mM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1hgj, PDBe:1hgj, PDBj:1hgj
PDBsum1hgj
PubMed1327122
UniProtP03438|HEMA_I000X Hemagglutinin (Gene Name=HA)

[Back to BioLiP]