Structure of PDB 6hp0 Chain B Binding Site BS03

Receptor Information
>6hp0 Chain B (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 IDGJT
InChIInChI=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
InChIKeyIPVDZUUVRPUAMB-ARFHVFGLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(CC)O[CH]1C=C(C[CH]([CH]1NC(C)=O)n2cc(CO)nn2)C(O)=O
CACTVS 3.385CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)n2cc(CO)nn2)C(O)=O
OpenEye OEToolkits 2.0.6CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)n2cc(nn2)CO)C(=O)O
OpenEye OEToolkits 2.0.6CCC(CC)OC1C=C(CC(C1NC(=O)C)n2cc(nn2)CO)C(=O)O
FormulaC17 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
ChEMBLCHEMBL4468251
DrugBank
ZINC
PDB chain6hp0 Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hp0 Investigation of flexibility of neuraminidase 150-loop using tamiflu derivatives in influenza A viruses H1N1 and H5N1.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		E119 K150 R156 W179 E277 E278 R293 N295 R368 Y402
Binding residue
(residue number reindexed from 1)		E38 K69 R75 W98 E196 E197 R212 N214 R287 Y321
Annotation score1
Binding affinityMOAD: 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6hp0, PDBe:6hp0, PDBj:6hp0
PDBsum6hp0
PubMed31128993
UniProtC6KP13

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