Structure of PDB 1w21 Chain B Binding Site BS01

Receptor Information
>1w21 Chain B (length=389) Species: 11320 (Influenza A virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTFLNLTKPLCEVNSWHILSKDNAIRIGEDAHILVTREPYLSCDPQGCRM
FALSQGTTLRGRHANGTIHDRSPFRALISWEMGQAPSPYNTRVECIGWSS
TSCHDGMSRMSICMSGPNNNASAVVWYGGRPITEIPSWAGNILRTQESEC
VCHKGVCPVVMTDGPANNRAATKIIYFKEGKIQKIEELAGNAQHIEECSC
YGAGGVIKCICRDNWKGANRPVITIDPEMMTHTSKYLCSKVLTDTSRPND
PTNGNCDAPITGGSPDPGVKGFAFLDGENSWLGRTISKDSRSGYEMLKVP
NAETDIQSGPISNQVIVNNQNWSGYSGAFIDYWANKECFNPCFYVELIRG
RPKESSVLWTSNSIVALCGSKKRLGSWSWHDGAEIIYFE
Ligand information
Ligand IDSIA
InChIInChI=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
InChIKeySQVRNKJHWKZAKO-YRMXFSIDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
OpenEye OEToolkits 1.5.0CC(=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 10.04O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
CACTVS 3.341CC(=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
FormulaC11 H19 N O9
NameN-acetyl-alpha-neuraminic acid;
N-acetylneuraminic acid;
sialic acid;
alpha-sialic acid;
O-SIALIC ACID
ChEMBLCHEMBL1234621
DrugBankDB03721
ZINCZINC000004081651
PDB chain1w21 Chain B Residue 2477 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1w21 The Crystal Structure of Type a Influenza Virus Neuraminidase of the N6 Subtype Reveals the Existence of Two Separate Neu5Ac Binding Sites
Resolution2.08 Å
Binding residue
(original residue number in PDB)		E1125 D1157 R1158 W1185 A1253 E1283 E1284 R1299 R1378 Y1412
Binding residue
(residue number reindexed from 1)		E38 D70 R71 W98 A166 E196 E197 R212 R291 Y325
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R1299 Y1412
Catalytic site (residue number reindexed from 1) R212 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
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:1w21, PDBe:1w21, PDBj:1w21
PDBsum1w21
PubMed
UniProtQ6XV27|NRAM_I56A2 Neuraminidase (Gene Name=NA)

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