Structure of PDB 4ks2 Chain A Binding Site BS02

Receptor Information
>4ks2 Chain A (length=389) Species: 385580 (Influenza A virus (A/duck/Ukraine/1/1963(H3N8))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYMNNTEAICDVKGFAPFSKDNGIRIGSRGHIFVIREPFVSCSPIECRTF
FLTQGSLLNDKHSNGTVKDRSPFRTLMSVKVGQSPNVYQARFEAVAWSAT
ACHDGKKWMTVGVTGPDSKAVAVIHYGGVPTDVINSWAGDILRTQESSCT
CIQGDCYWVMTDGPANRQAQYRIYKANQGRIIGQADISFNGGHIEECSCY
PNDGKVECVCRDNWTGTNRPVLVISPDLSYRVGYLCAGIPSDTPRGEDAQ
FTGSCTSPMGNQGYGVKGFGFRQGTDVWMGRTISRTSRSGFEILRIKNGW
TQTSKEQVRKQVVVDNLNWSGYSGSFTLPVELSGKDCLVPCFWVEMIRGK
PEEKTIWTSSSSIVMCGVDYEIADWSWHDGAILPFDIDK
Ligand information
Ligand ID1SJ
InChIInChI=1S/C15H26N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h6,10-13H,4-5,7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)/t11-,12+,13+/m0/s1
InChIKeyHGYRNBWLYZJBDT-YNEHKIRRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C(\N)/N[C@H]1C=C(C[C@H]([C@@H]1NC(=O)C)OC(CC)CC)C(=O)O
CACTVS 3.370CCC(CC)O[C@@H]1CC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.6CCC(CC)OC1CC(=CC(C1NC(=O)C)NC(=N)N)C(=O)O
CACTVS 3.370CCC(CC)O[CH]1CC(=C[CH](NC(N)=N)[CH]1NC(C)=O)C(O)=O
ACDLabs 12.01O=C(O)C1=CC(NC(=[N@H])N)C(NC(=O)C)C(OC(CC)CC)C1
FormulaC15 H26 N4 O4
Name(3S,4R,5R)-4-(acetylamino)-3-carbamimidamido-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
ChEMBLCHEMBL1618066
DrugBank
ZINCZINC000064526875
PDB chain4ks2 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ks2 Structural basis for a class of nanomolar influenza A neuraminidase inhibitors.
Resolution2.595 Å
Binding residue
(original residue number in PDB)		E119 D151 R152 W178 R224 E276 E277 R292 N294 R371 Y406
Binding residue
(residue number reindexed from 1)		E37 D69 R70 W97 R143 E195 E196 R211 N213 R288 Y322
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.34,Ki=0.46nM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 E277 R292 R371 Y406
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
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:4ks2, PDBe:4ks2, PDBj:4ks2
PDBsum4ks2
PubMed24129600
UniProtQ0A480

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