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Structure of PDB 7p1r Chain B Binding Site BS01

Receptor Information
>7p1r Chain B (length=382) Species: 5551 (Trichophyton rubrum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPAGKAAQYHKEYALFRSANMPSPDKLATGVGFHSFRIPAVVRTNTGRIL
AFAEGRRHNNRDYGDINLVYKRTKSPTNNGENPTDWESLREVVGTGPHTW
GNPTPVVDGNTIYLFLSMNDGAYSQNGGNTLPDGTKTKKIDSTWVGRRHL
YLTTSTDDGDTWTKPVDMTKTLTPDGQAWDAVGPGNGIKLSTGELVIPAQ
GRNIIGRGPSGNRTWSMQILKGAGSEGTICQTPDGKLMRNDRPGPMGHRS
VARGTLAGLGPFATDNGLPDPACQGSILSYNSDEPARTIFMNSASTDRRT
AMRVRISYDKDAAKFNFGRELKDAPLGNVGNEGGYSSMTKTSDYKIGALV
ESDWYEDKGGEKSHRCIIWRRFNLSWIINGPN
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 chain7p1r Chain B Residue 504 [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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PDB7p1r Kinetic and Structural Characterization of Sialidases (Kdnases) from Ascomycete Fungal Pathogens.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		R62 I63 D87 Q150 E251 R267 R324 Y360
Binding residue
(residue number reindexed from 1)		R37 I38 D62 Q125 E226 R242 R299 Y335
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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