Structure of PDB 2f0z Chain A Binding Site BS01

Receptor Information
>2f0z Chain A (length=356) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLPVLQKESVFQSGAHAYRIPALLYLPGQQSLLAFAEQRAELIVLRRGDY
DAPTHQVQWQAQEVVAQARLDGHRSMNPCPLYDAQTGTLFLFFIAIPGQV
TEQQQLQTRANVTRLCQVTSTDHGRTWSSPRDLTDAAIGPAYREWSTFAV
GPGHCLQLNDRARSLVVPAYAYRKLRPIPSAFCFLSHDHGRTWARGHFVA
QDTLECQVAEVEQRVVTLNARSHLRARVQAQSTNDGLDFQESQLVKKLVE
PPPQGCQGSVISFPSPRPAQWLLYTHPTHSWQRADLGAYLNPRPPAPEAW
SEPVLLAKGSCAYSDLQSMGTGPDGSPLFGCLYEANDYEEIVFLMFTLKQ
AFPAEY
Ligand information
Ligand IDZMR
InChIInChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
InChIKeyARAIBEBZBOPLMB-UFGQHTETSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH]1[CH](NC(N)=N)C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O
ACDLabs 12.01C(=O)(O)C1=CC(C(NC(=O)C)C(O1)C(O)C(O)CO)N\C(=N)N
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](NC(N)=N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)NC(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/N[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](CO)O)O)C(=O)O
FormulaC12 H20 N4 O7
NameZANAMIVIR;
4-GUANIDINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID;
4-guanidino-Neu5Ac2en;
MODIFIED SIALIC ACID
ChEMBLCHEMBL222813
DrugBankDB00558
ZINCZINC000003918138
PDB chain2f0z Chain A Residue 381 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2f0z Crystal Structure of the Human Sialidase Neu2 in Complex with Zanamivir inhibitor
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R21 I22 E39 M85 N86 E111 Y179 Y181 E218 R237 R304 Y334
Binding residue
(residue number reindexed from 1)		R19 I20 E37 M76 N77 E102 Y170 Y172 E205 R221 R283 Y313
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.77,Ki=0.017mM
BindingDB: IC50=7800nM,Ki=5700nM
Enzymatic activity
Catalytic site (original residue number in PDB) E218
Catalytic site (residue number reindexed from 1) E205
Enzyme Commision number 3.2.1.18: exo-alpha-sialidase.
Gene Ontology
Molecular Function
GO:0004308 exo-alpha-sialidase activity
GO:0005515 protein binding
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0006516 glycoprotein catabolic process
GO:0006689 ganglioside catabolic process
GO:0009313 oligosaccharide catabolic process
GO:0016042 lipid catabolic process
GO:0046479 glycosphingolipid catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005764 lysosome
GO:0005829 cytosol
GO:0016020 membrane
GO:1902494 catalytic complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2f0z, PDBe:2f0z, PDBj:2f0z
PDBsum2f0z
PubMed
UniProtQ9Y3R4|NEUR2_HUMAN Sialidase-2 (Gene Name=NEU2)

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