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 6hp0 Chain D Binding Site BS03

Receptor Information >6hp0 Chain D (length=387) Species: 649885 (Influenza A virus (A/Texas/17/2009(H1N1))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] SVKLAGNSSLCPVSGWAIYSKDNSVRIGSKGDVFVIREPFISCSPLECRT FFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSA SACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNILRTQESEC ACVNGSCFTVMTDGPSNGQASYKIFRIEKGKIVKSVEMNAPNYHYEECSC YPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDK TGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWT GTDNNFSIKQDIVGINEWSGYSGSFVQHPELTGLDCIRPCFWVELIRGRP KENTIWTSGSSISFCGVNSDTVGWSWPDGAELPFTID

Ligand information Ligand ID GJT InChI InChI=1S/C17H26N4O5/c1-4-13(5-2)26-15-7-11(17(24)25)6-14(16(15)18-10(3)23)21-8-12(9-22)19-20-21/h7-8,13-16,22H,4-6,9H2,1-3H3,(H,18,23)(H,24,25)/t14-,15+,16+/m0/s1 InChIKey IPVDZUUVRPUAMB-ARFHVFGLSA-N SMILES Software SMILES CACTVS 3.385 CCC(CC)O[CH]1C=C(C[CH]([CH]1NC(C)=O)n2cc(CO)nn2)C(O)=O CACTVS 3.385 CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)n2cc(CO)nn2)C(O)=O OpenEye OEToolkits 2.0.6 CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)n2cc(nn2)CO)C(=O)O OpenEye OEToolkits 2.0.6 CCC(CC)OC1C=C(CC(C1NC(=O)C)n2cc(nn2)CO)C(=O)O Formula C17 H26 N4 O5 Name (3~{R},4~{R},5~{S})-4-acetamido-5-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid ChEMBL CHEMBL4468251 DrugBank ZINC PDB chain 6hp0 Chain D Residue 503 [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 6hp0 Investigation of flexibility of neuraminidase 150-loop using tamiflu derivatives in influenza A viruses H1N1 and H5N1. Resolution 1.88 Å Binding residue (original residue number in PDB) E119 I149 K150 D151 R152 R156 W179 R225 E277 E278 R293 R368 Y402 Binding residue (residue number reindexed from 1) E38 I68 K69 D70 R71 R75 W98 R144 E196 E197 R212 R287 Y321 Annotation score 1 Binding affinity MOAD: Ki=470nM

Enzymatic activity Catalytic site (original residue number in PDB) D151 E278 R293 R368 Y402 Catalytic site (residue number reindexed from 1) D70 E197 R212 R287 Y321 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
GO:0046761	viral budding from plasma membrane

	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