Structure of PDB 2htu Chain A Binding Site BS01

Receptor Information
>2htu Chain A (length=387) Species: 11320 (Influenza A virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYMNNTEAICDAKGFAPFSKDNGIRIGSRGHIFVIREPFVSCSPIECRTF
FLTQGSLLNDKHSNGTVKDRSPFRTLMSVEVGQSPNVYQARFEAVAWSAT
ACHDGKKWMTVGVTGPDSKAVAVIHYGGVPTDVVNSWAGDILRTQESSCT
CIQGDCYWVMTDGPANRQAQYRIYKANQGRIIGQTDISFNGGHIEECSCY
PNDGKVECVCRDGWTGTNRPVLVISPDLSYRVGYLCAGIPSDTPRGEDTQ
FTGSCTSPMGNQGYGVKGFGFRQGTDVWMGRTISRTSRSGFEILRIKNGW
TQTSKEQIRKQVVVDNLNWSGYSGSFTLPVELSGKDCLVPCFWVEMIRGK
PEEKTIWTSSSSIVMCGVDYEVADWSWHDGAILPFDI
Ligand information
Ligand IDBCZ
InChIInChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1
InChIKeyXRQDFNLINLXZLB-CKIKVBCHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(CC)[C@@H]([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)NC(=N)N)NC(=O)C
CACTVS 3.341CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0CCC(CC)C(C1C(CC(C1O)C(=O)O)NC(=N)N)NC(=O)C
ACDLabs 10.04O=C(O)C1CC(NC(=[N@H])N)C(C(NC(=O)C)C(CC)CC)C1O
CACTVS 3.341CCC(CC)[CH](NC(C)=O)[CH]1[CH](O)[CH](C[CH]1NC(N)=N)C(O)=O
FormulaC15 H28 N4 O4
Name3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-CYCLOPENTANECARBOXYLIC ACID;
BCX-1812
ChEMBLCHEMBL139367
DrugBankDB06614
ZINCZINC000003981610
PDB chain2htu Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2htu The structure of H5N1 avian influenza neuraminidase suggests new opportunities for drug design.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R118 E119 D151 R152 W180 R226 E229 E278 R294 R376 Y411
Binding residue
(residue number reindexed from 1)		R36 E37 D69 R70 W97 R143 E146 E195 R211 R288 Y322
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D151 E279 R294 R376 Y411
Catalytic site (residue number reindexed from 1) D69 E196 R211 R288 Y322
Enzyme Commision number 3.2.1.18: exo-alpha-sialidase.
Gene Ontology
Molecular Function
GO:0004308 exo-alpha-sialidase activity
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0016020 membrane
GO:0033644 host cell membrane
GO:0055036 virion membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2htu, PDBe:2htu, PDBj:2htu
PDBsum2htu
PubMed16915235
UniProtQ07599|NRAM_I63A3 Neuraminidase (Gene Name=NA)

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