Structure of PDB 8t1y Chain A Binding Site BS01

Receptor Information
>8t1y Chain A (length=493) Species: 837 (Porphyromonas gingivalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEVTMWGDSHGVAPNQVRRTLVKVALSESLPPGAKQIRIGFSLPKETEEK
VTALYLLVSDSLAVRDLPDYKGRVSYDSFPISKEDRTTALSADSVAGRRF
FYLAADIGPVASFSRSDTLTARVEEVAVDGRPLPLKELSPASRRLYRGYE
ALFVPGDGGSRNYRIPAILKTANGTLIAMADRRKYNQTDLPEDIDIVMRR
STDGGKSWSDPRIIVQGEGRNHGFGDVALVQTQAGKLLMIFVGGVGLWQS
TPDRPQRTYISESRDEGLTWSPPRDITHFIFGKDCADPGRSRWLASFCAS
GQGLVLPSGRITFVAAIRESGQEYVLNNYVLYSDDEGDTWQLSDCAYRRG
DEAKLSLMPDGRVLMSIRNQGRQESRQRFFALSSDDGLTWERAKQFEGIH
DPGCNGAMLQVKRNGRDQVLHSLPLGPDGRRDGAVYLFDHVSGRWSAPVV
VNSGSSAYSDMTLLADGTIGYFVEEGDEISLVFIRFVLDDLFD
Ligand information
Ligand IDDAN
InChIInChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
InChIKeyJINJZWSZQKHCIP-UFGQHTETSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
CACTVS 3.341CC(=O)N[CH]1[CH](O)C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O
FormulaC11 H17 N O8
Name2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID;
Neu5Ac2en
ChEMBLCHEMBL96712
DrugBankDB03991
ZINCZINC000004096465
PDB chain8t1y Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8t1y Functional and structural analyses reveal that a dual domain sialidase protects bacteria from complement killing through desialylation of complement factors.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		R194 I195 D219 D256 F327 D381 E382 R398 R460 Y488
Binding residue
(residue number reindexed from 1)		R164 I165 D189 D226 F297 D351 E352 R368 R430 Y458
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.18: exo-alpha-sialidase.
Gene Ontology
Molecular Function
GO:0004308 exo-alpha-sialidase activity
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:8t1y, PDBe:8t1y, PDBj:8t1y
PDBsum8t1y
PubMed37747935
UniProtQ7MX62

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