Structure of PDB 4ks3 Chain A Binding Site BS01

Receptor Information
>4ks3 Chain A (length=388) 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
PEEKTIWTSSSSIVMCGVDYEIADWSWHDGAILPFDID
Ligand information
Ligand ID1SL
InChIInChI=1S/C19H30N4O5/c1-4-15(5-2)28-17-10-13(19(26)27)9-16(18(17)20-12(3)25)23-11-14(21-22-23)7-6-8-24/h9,11,15-18,24H,4-8,10H2,1-3H3,(H,20,25)(H,26,27)/t16-,17+,18+/m0/s1
InChIKeySRPAWFOAIVGZIY-RCCFBDPRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(=O)C)n2cc(nn2)CCCO)C(=O)O
OpenEye OEToolkits 1.7.6CCC(CC)OC1CC(=CC(C1NC(=O)C)n2cc(nn2)CCCO)C(=O)O
ACDLabs 12.01O=C(O)C2=CC(n1nnc(c1)CCCO)C(NC(=O)C)C(OC(CC)CC)C2
CACTVS 3.370CCC(CC)O[CH]1CC(=C[CH]([CH]1NC(C)=O)n2cc(CCCO)nn2)C(O)=O
CACTVS 3.370CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(C)=O)n2cc(CCCO)nn2)C(O)=O
FormulaC19 H30 N4 O5
Name(3S,4R,5R)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
ChEMBLCHEMBL1270127
DrugBank
ZINCZINC000064526876
PDB chain4ks3 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ks3 Structural basis for a class of nanomolar influenza A neuraminidase inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R118 E119 T148 K150 D151 R152 R156 W178 R224 E276 R371 Y406
Binding residue
(residue number reindexed from 1)		R36 E37 T66 K68 D69 R70 R74 W97 R143 E195 R288 Y322
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.37,Ki=430nM
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
View graph for
Cellular Component
External links
PDB RCSB:4ks3, PDBe:4ks3, PDBj:4ks3
PDBsum4ks3
PubMed24129600
UniProtQ0A480

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