Structure of PDB 1usx Chain A Binding Site BS02

Receptor Information
>1usx Chain A (length=446) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAPIHDPDFIGGIGKELIVDNASDVTSFYPSAFQEHLNFIPAPTTGSGCT
RIPSFDMSATHYCYTHNVILSGCRDHSHSHQYLALGVLRTTATGRIFFST
LRSISLDDTQNRKSCSVSATPLGCDMLCSKVTETEEEDYNSAVPTLMAHG
RLGFDGQYHEKDLDVTTLFEDWVANYPGVGGGSFIDGRVWFSVYGGLKPN
SPSDTVQEGKYVIYKRYNDTCPDEQDYQIRMAKSSYKPGRFGGKRIQQAI
LSIKVSTSLGEDPVLTVPPNTVTLMGAEGRILTVGTSHFLYQRGSSYFSP
ALLYPMTVSNKTATLHSPYTFNAFTRPGSIPCQASARCPNSCVTGVYTDP
YPLIFYRNHTLRGVFGTMLDSEQARLNPASAVFDSTSRSRITRVSSSSTK
AAYTTSTCFKVVKTNKTYCLSIAEISNTLFGEFRIVPLLVEILKND
Ligand information
Ligand IDDAN
InChIInChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
InChIKeyJINJZWSZQKHCIP-UFGQHTETSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=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
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
CACTVS 3.341CC(=O)N[CH]1[CH](O)C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O
FormulaC11 H17 N O8
Name2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID;
Neu5Ac2en
ChEMBLCHEMBL96712
DrugBankDB03991
ZINCZINC000004096465
PDB chain1usx Chain A Residue 1570 [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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PDB1usx Second Sialic Acid Binding Site in Newcastle Disease Virus Hemagglutinin-Neuraminidase: Implications for Fusion
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R174 E258 Y299 Y317 R363 E401 R416 V466 R498 Y526
Binding residue
(residue number reindexed from 1)		R51 E135 Y176 Y194 R240 E278 R293 V343 R375 Y403
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.18: exo-alpha-sialidase.
Gene Ontology
Molecular Function
GO:0004308 exo-alpha-sialidase activity
GO:0046789 host cell surface receptor binding
Biological Process
GO:0019058 viral life cycle
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:1usx, PDBe:1usx, PDBj:1usx
PDBsum1usx
PubMed15016893
UniProtP32884|HN_NDVB Hemagglutinin-neuraminidase (Gene Name=HN)

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