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Structure of PDB 1f8b Chain A Binding Site BS02

Receptor Information >1f8b Chain A (length=388) Species: 384509 (Influenza A virus (A/tern/Australia/G70C/1975(H11N9))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRF YALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSS TSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESEC VCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSC YGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPND PTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPN ALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGR PKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL

Ligand information Ligand ID DAN InChI InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1 InChIKey JINJZWSZQKHCIP-UFGQHTETSA-N SMILES Software SMILES ACDLabs 10.04 O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1 OpenEye OEToolkits 1.5.0 CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)O OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O CACTVS 3.341 CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O CACTVS 3.341 CC(=O)N[CH]1[CH](O)C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O Formula C11 H17 N O8 Name 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID; Neu5Ac2en ChEMBL CHEMBL96712 DrugBank DB03991 ZINC ZINC000004096465 PDB chain 1f8b Chain A Residue 0 [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 1f8b Analysis of inhibitor binding in influenza virus neuraminidase. Resolution 1.8 Å Binding residue (original residue number in PDB) R118 E119 D151 R152 W178 A246 E276 R292 R371 Y406 Binding residue (residue number reindexed from 1) R37 E38 D70 R71 W98 A166 E196 R212 R290 Y324 Annotation score 1 Binding affinity MOAD: Ki=4uM PDBbind-CN: -logKd/Ki=5.40,Ki=4.0uM BindingDB: IC50=13000nM

Enzymatic activity Catalytic site (original residue number in PDB) D151 E277 R292 R371 Y406 Catalytic site (residue number reindexed from 1) D70 E197 R212 R290 Y324 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

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