Structure of PDB 4dgr Chain A Binding Site BS02

Receptor Information
>4dgr Chain A (length=389) 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]
IRDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECR
FYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWS
STSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESE
CVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECS
CYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPN
DPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVP
NALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRG
RPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL
Ligand information
Ligand IDBGC
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-VFUOTHLCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namebeta-D-glucopyranose;
beta-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL1614854
DrugBankDB02379
ZINCZINC000003833800
PDB chain4dgr Chain A Residue 486 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dgr Crystal structure of a new benzoic acid inhibitor of influenza neuraminidase bound with a new tilt induced by overpacking sub-site C6.
Resolution1.551 Å
Binding residue
(original residue number in PDB)		Q315 C318 N338 T384
Binding residue
(residue number reindexed from 1)		Q236 C239 N258 T304
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D151 E277 R292 R371 Y406
Catalytic site (residue number reindexed from 1) D71 E198 R213 R291 Y325
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:4dgr, PDBe:4dgr, PDBj:4dgr
PDBsum4dgr
PubMed22559154
UniProtP03472|NRAM_I75A5 Neuraminidase (Gene Name=NA)

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