Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

Structure of PDB 4ks4 Chain A Binding Site BS01

Receptor Information >4ks4 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 ID 1SN InChI InChI=1S/C19H30N4O5/c1-5-13(6-2)28-17-9-12(19(26)27)8-15(18(17)20-11(4)24)23-10-14(21-22-23)16(25)7-3/h8,10,13,15-18,25H,5-7,9H2,1-4H3,(H,20,24)(H,26,27)/t15-,16+,17+,18+/m0/s1 InChIKey GDVDNLLDXBKKJO-BSDSXHPESA-N SMILES Software SMILES OpenEye OEToolkits 1.7.6 CC[C@H](c1cn(nn1)[C@H]2C=C(C[C@H]([C@@H]2NC(=O)C)OC(CC)CC)C(=O)O)O ACDLabs 12.01 O=C(O)C2=CC(n1nnc(c1)C(O)CC)C(NC(=O)C)C(OC(CC)CC)C2 CACTVS 3.370 CCC(CC)O[CH]1CC(=C[CH]([CH]1NC(C)=O)n2cc(nn2)[CH](O)CC)C(O)=O OpenEye OEToolkits 1.7.6 CCC(CC)OC1CC(=CC(C1NC(=O)C)n2cc(nn2)C(CC)O)C(=O)O CACTVS 3.370 CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(C)=O)n2cc(nn2)[C@H](O)CC)C(O)=O Formula C19 H30 N4 O5 Name (3S,4R,5R)-4-(acetylamino)-3-{4-[(1R)-1-hydroxypropyl]-1H-1,2,3-triazol-1-yl}-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid ChEMBL DrugBank ZINC ZINC000064528509 PDB chain 4ks4 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 4ks4 Structural basis for a class of nanomolar influenza A neuraminidase inhibitors. Resolution 2.495 Å Binding residue (original residue number in PDB) R118 E119 D151 R152 R156 W178 R224 E276 E277 R292 R371 Y406 Binding residue (residue number reindexed from 1) R36 E37 D69 R70 R74 W97 R143 E195 E196 R211 R288 Y322 Annotation score 1 Binding affinity MOAD: Ki=72nM PDBbind-CN: -logKd/Ki=7.14,Ki=72nM

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