Structure of PDB 2xzk Chain B Binding Site BS01

Receptor Information
>2xzk Chain B (length=384) Species: 330879 (Aspergillus fumigatus Af293) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPAKSAAPYHDEFPLFRSANMASPDKLSTGIGFHSFRIPAVVRTTTGRIL
AFAEGRRHTNQDFGDINLVYKRTKTTANNGASPSDWEPLREVVGSGAGTW
GNPTPVVDDDNTIYLFLSWNGATYSQNGKDVLPDGTVTKKIDSTWEGRRH
LYLTESRDDGNTWSKPVDLTKELTPDGWAWDAVGPGNGIRLTTGELVIPA
MGRNIIGRGAPGNRTWSVQRLSGAGAEGTIVQTPDGKLYRNDRPSQKGYR
MVARGTLEGFGAFAPDAGLPDPACQGSVLRYNSDAPARTIFLNSASGTSR
RAMRVRISYDADAKKFNYGRKLEDAKVSGAGHEGGYSSMTKTGDYKIGAL
VESDFFNDGTGKNSYRAIIWRRFNLSWILNGPNN
Ligand information
Ligand IDFKD
InChIInChI=1S/C9H15FO9/c10-7-5(15)4(14)6(3(13)2(12)1-11)19-9(7,18)8(16)17/h2-7,11-15,18H,1H2,(H,16,17)/t2-,3-,4-,5-,6+,7-,9+/m1/s1
InChIKeyKOWJBKIDVGQXJZ-QMFVTVPYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C(C(C1C(C(C(C(O1)(C(=O)O)O)F)O)O)O)O)O
CACTVS 3.370OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)([C@H](F)[C@H](O)[C@H]1O)C(O)=O
ACDLabs 12.01O=C(O)C1(O)OC(C(O)C(O)C1F)C(O)C(O)CO
OpenEye OEToolkits 1.7.6C([C@H]([C@H]([C@H]1[C@@H]([C@H]([C@H]([C@](O1)(C(=O)O)O)F)O)O)O)O)O
CACTVS 3.370OC[CH](O)[CH](O)[CH]1O[C](O)([CH](F)[CH](O)[CH]1O)C(O)=O
FormulaC9 H15 F O9
Name3-deoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid;
3-deoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulosonic acid;
3-deoxy-3-fluoro-D-erythro-L-manno-non-2-ulosonic acid;
3-deoxy-3-fluoro-D-erythro-manno-non-2-ulosonic acid
ChEMBL
DrugBankDB04694
ZINCZINC000033836617
PDB chain2xzk Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xzk The Aspergillus Fumigatus Sialidase is a Kdnase: Structural and Mechanistic Insights.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		R59 I60 D84 Q148 E249 R265 R322 Y358
Binding residue
(residue number reindexed from 1)		R37 I38 D62 Q126 E227 R243 R300 Y336
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.18: exo-alpha-sialidase.
Gene Ontology
Molecular Function
GO:0004308 exo-alpha-sialidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0006689 ganglioside catabolic process
GO:0009313 oligosaccharide catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0016020 membrane
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2xzk, PDBe:2xzk, PDBj:2xzk
PDBsum2xzk
PubMed21247893
UniProtQ4WQS0|SIA_ASPFU Exo-alpha-sialidase (Gene Name=AFUA_4G13800)

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