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Structure of PDB 4h53 Chain B Binding Site BS03

Receptor Information >4h53 Chain B (length=388) Species: 382827 (Influenza A virus (A/RI/5+/1957(H2N2))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] VEYRNWSKPQCQITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPGKCYQ FALGQGTTLDNKHSNDTVHDRIPHRTLLMNELGVPFHLGTRQVCIAWSSS SCHDGKAWLHVCITGDDKNATASFIYDGRLVDSIGSWSQNILRTQESECV CINGTCTVVMTDGSASGRADTRILFIEEGKIVHISPLSGSAQHIEECSCY PRYPGVRCICRDNWKGSNRPVVDINMEDYSIDSSYVCSGLVGDTPRNDDS SSNSNCRNPNNERGTQGVKGWAFDNGNDLWMGRTISKESRSGYETFKVIG GWSTPNSKSQVNRQVIVDNNNWSGDSGIFSVEGKSCINRCFYVELIRGRP QETRVWWTSNSIVVFCGTSGTYGTGSWPDGANINFMPI

Ligand information Ligand ID SIA InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1 InChIKey SQVRNKJHWKZAKO-YRMXFSIDSA-N SMILES Software SMILES CACTVS 3.341 CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O OpenEye OEToolkits 1.5.0 CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)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)O ACDLabs 10.04 O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 CACTVS 3.341 CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O Formula C11 H19 N O9 Name N-acetyl-alpha-neuraminic acid; N-acetylneuraminic acid; sialic acid; alpha-sialic acid; O-SIALIC ACID ChEMBL CHEMBL1234621 DrugBank DB03721 ZINC ZINC000004081651 PDB chain 4h53 Chain I Residue 2 [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 4h53 Influenza neuraminidase operates via a nucleophilic mechanism and can be targeted by covalent inhibitors Resolution 1.5 Å Binding residue (original residue number in PDB) S367 S370 S372 N400 N401 N402 W403 Binding residue (residue number reindexed from 1) S286 S289 S291 N319 N320 N321 W322 Annotation score 4

Enzymatic activity Catalytic site (original residue number in PDB) D151 E277 R292 R371 D406 Catalytic site (residue number reindexed from 1) D70 E196 R211 R290 D325 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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