Structure of PDB 4ks1 Chain A Binding Site BS02

Receptor Information
>4ks1 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 ID2H8
InChIInChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h6,10-13H,4-5,7,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
InChIKeyOTOZLTSLQBBOIB-YNEHKIRRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(CC)O[CH]1CC(=C[CH](N)[CH]1NC(C)=O)C(O)=O
ACDLabs 12.01O=C(O)C1=CC(N)C(NC(=O)C)C(OC(CC)CC)C1
OpenEye OEToolkits 1.7.6CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
OpenEye OEToolkits 1.7.6CCC(CC)OC1CC(=CC(C1NC(=O)C)N)C(=O)O
CACTVS 3.385CCC(CC)O[C@@H]1CC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O
FormulaC14 H24 N2 O4
Name(3S,4R,5R)-4-(acetylamino)-3-amino-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
ChEMBLCHEMBL1269145
DrugBank
ZINCZINC000016052136
PDB chain4ks1 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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PDB4ks1 Structural basis for a class of nanomolar influenza A neuraminidase inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R118 E119 D151 R152 R224 E276 E277 R292 R371 Y406
Binding residue
(residue number reindexed from 1)		R36 E37 D69 R70 R143 E195 E196 R211 R288 Y322
Annotation score1
Binding affinityMOAD: Ki=1.5nM
PDBbind-CN: -logKd/Ki=8.82,Ki=1.5nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ks1, PDBe:4ks1, PDBj:4ks1
PDBsum4ks1
PubMed24129600
UniProtQ07599|NRAM_I63A3 Neuraminidase (Gene Name=NA)

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