Structure of PDB 2f12 Chain A Binding Site BS01

Receptor Information
>2f12 Chain A (length=359) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLPVLQKESVFQSGAHAYRIPALLYLPGQQSLLAFAEQRAAELIVLRRGD
YDAPTHQVQWQAQEVVAQARLDGHRSMNPCPLYDAQTGTLFLFFIAIPGQ
VTEQQQLQTRANVTRLCQVTSTDHGRTWSSPRDLTDAAIGPAYREWSTFA
VGPGHCLQLNDRARSLVVPAYAYRKLHIQRPIPSAFCFLSHDHGRTWARG
HFVAQDTLECQVAEVEQRVVTLNARSHLRARVQAQSTNDGLDFQESQLVK
KLVEPPPQGCQGSVISFPSPRAQWLLYTHPTHSWQRADLGAYLNPRPPAP
EAWSEPVLLAKGSCAYSDLQSMGTGPDGSPLFGCLYEANDYEEIVFLMFT
LKQAFPAEY
Ligand information
Ligand IDHTM
InChIInChI=1S/C11H17NO7/c1-6(14)12-9-7(15)5-8(10(16)17)19-11(9)18-4-2-3-13/h5,7,9,11,13,15H,2-4H2,1H3,(H,12,14)(H,16,17)/t7-,9+,11+/m0/s1
InChIKeyMLEYNFMNPJIWGP-JVUFJMBOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH]1[CH](O)C=C(O[CH]1OCCCO)C(O)=O
ACDLabs 12.01O=C(C1=CC(C(C(O1)OCCCO)NC(C)=O)O)O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C=C(OC1OCCCO)C(=O)O)O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1OCCCO)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1OCCCO)C(=O)O)O
FormulaC11 H17 N O7
Name3-hydroxypropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid;
6-(3-HYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-4H-PYRAN-2-CARBOXYLIC ACID;
3-HYDROXYPROPYL ETHER MIMETIC;
3-hydroxypropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enosiduronic acid;
3-hydroxypropyl 2-acetamido-2,4-dideoxy-L-threo-hex-4-enosiduronic acid;
3-hydroxypropyl 2-acetamido-2,4-dideoxy-threo-hex-4-enosiduronic acid
ChEMBLCHEMBL1233438
DrugBank
ZINCZINC000058632122
PDB chain2f12 Chain A Residue 1001 [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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PDB2f12 Crystal Structure of the Human Sialidase Neu2 in Complex with 3- hydroxypropyl ether mimetic Inhibitor
Resolution2.27 Å
Binding residue
(original residue number in PDB)		R21 I22 E111 Y181 L217 R237 R304 Y334
Binding residue
(residue number reindexed from 1)		R19 I20 E103 Y173 L208 R225 R286 Y316
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E218
Catalytic site (residue number reindexed from 1) E209
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:2f12, PDBe:2f12, PDBj:2f12
PDBsum2f12
PubMed
UniProtQ9Y3R4|NEUR2_HUMAN Sialidase-2 (Gene Name=NEU2)

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