Structure of PDB 2f11 Chain A Binding Site BS01

Receptor Information
>2f11 Chain A (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLPVLQKESVFQSGAHAYRIPALLYLPGQQSLLAFAEQRAELIVLRRGDY
DAPTHQVQWQAQEVVAQARLDGHRSMNPCPLYDAQTGTLFLFFIAIPANV
TRLCQVTSTDHGRTWSSPRDLTDAAIGPAYREWSTFAVGPGHCLQLNDRA
RSLVVPAYAYRKLIQRPIPSAFCFLSHDHGRTWARGHFVAQDTLECQVAE
VETGEQRVVTLNARSHLRARVQAQSTNDGLDFQESQLVKKLVEPPPQGCQ
GSVISFPSPRAQWLLYTHPTHSWQRADLGAYLNPRPPAPEAWSEPVLLAK
GSCAYSDLQSMGTGPDGSPLFGCLYEANDYEEIVFLMFTLKQAFPAE
Ligand information
Ligand IDIEM
InChIInChI=1S/C12H19NO6/c1-6(2)5-18-12-10(13-7(3)14)8(15)4-9(19-12)11(16)17/h4,6,8,10,12,15H,5H2,1-3H3,(H,13,14)(H,16,17)/t8-,10+,12+/m0/s1
InChIKeyQDVFOADQCFRSSP-MKPLZMMCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)CO[CH]1OC(=C[CH](O)[CH]1NC(C)=O)C(O)=O
ACDLabs 12.01C(C1=CC(C(C(OCC(C)C)O1)NC(C)=O)O)(=O)O
CACTVS 3.385CC(C)CO[C@@H]1OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)CO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)O)NC(=O)C
OpenEye OEToolkits 2.0.7CC(C)COC1C(C(C=C(O1)C(=O)O)O)NC(=O)C
FormulaC12 H19 N O6
Name2-methylpropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid;
5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-6-ISOBUTOXY-4H-PYRAN-2-CARBOXYLIC ACID;
ISOBUTYL ETHER MIMETIC;
2-methylpropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enosiduronic acid;
2-methylpropyl 2-acetamido-2,4-dideoxy-L-threo-hex-4-enosiduronic acid;
2-methylpropyl 2-acetamido-2,4-dideoxy-threo-hex-4-enosiduronic acid
ChEMBL
DrugBankDB07960
ZINCZINC000053683307
PDB chain2f11 Chain A Residue 382 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2f11 Crystal Structure of the Human Sialidase Neu2 in Complex with isobutyl ether mimetic Inhibitor
Resolution2.57 Å
Binding residue
(original residue number in PDB)		R21 I22 M85 Y181 L217 R237 R304 Y334
Binding residue
(residue number reindexed from 1)		R19 I20 M76 Y160 L194 R214 R275 Y305
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E218
Catalytic site (residue number reindexed from 1) E195
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:2f11, PDBe:2f11, PDBj:2f11
PDBsum2f11
PubMed
UniProtQ9Y3R4|NEUR2_HUMAN Sialidase-2 (Gene Name=NEU2)

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