Structure of PDB 7p1e Chain A Binding Site BS01

Receptor Information
>7p1e Chain A (length=383) Species: 341663 (Aspergillus terreus NIH2624) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPAKDATPYHVEFPLFRSANMASADKLSTGVGFHSFRIPAVVRTTTGRIL
AFAEGRRHDNRDFGDINLVYKRTKTTSDNGATLSDWESLREVVGSGDGTW
GNPTPVVDcGTIYLFLSWNNGSYSQKGGDELPDGTITKKIDTTWYGRRHL
YLTTSTDDGNTWSKPQDLTKELTPDGWSWDAVGPGNGIKLSSGELVVPAM
GRNIVGRGTPGQRTWSVQRLNGAGAEGTVCETPDGKLYRNDRPSKAGYRI
VARGTLSDGFSDFASDSGLPDPACQGSVLKYNTDAPPRTIFLNSASSDSR
RQMRVRISYDADAAKYDYGRKLADAPVSGAGYEGGYSSMTKTADYKIGAL
VESDFFNDGTGGGSYRSIIWRRFNLSWILNGPN
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 chain7p1e Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7p1e Kinetic and Structural Characterization of Sialidases (Kdnases) from Ascomycete Fungal Pathogens.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		R56 I57 D81 Q144 E245 R261 R319 Y355
Binding residue
(residue number reindexed from 1)		R37 I38 D62 Q125 E226 R242 R300 Y336
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004308 exo-alpha-sialidase activity
GO:0046872 metal ion binding
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:7p1e, PDBe:7p1e, PDBj:7p1e
PDBsum7p1e
PubMed34724608
UniProtQ0CMX0

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