Structure of PDB 8k2i Chain A Binding Site BS01

Receptor Information
>8k2i Chain A (length=560) Species: 869750 (Arabidopsis thaliana x Arabidopsis lyrata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVPVEGVAGGGTAYGFNDAEPLKQSTDPSEVPTADLVNVWCMPNTVNVGS
QETPRALEPINLLAARNERESFQIAMRPKVSWAASSPSGIVQVQCSDLCS
SAGDRLVVGQSLKLRRVVPVLGVPDALVPLDLPVSQLSLFPGETSVIWVS
IDVPTGQPPGQYEGEIIISAMKTDVVSNLSLRIKLRLTVWEFIIPVTPSL
PAVIGVSDTVIEDRFAVEHGSEDWYKKLDLHFKWLLQYRISPYFCKWGES
MRVLTYTSPWPADHPKSDEYLSDSRLAAYAVPYRQVIAGDDSRESYLRKE
VEILRSKPHWNKAYFYLWDEPLNMEHFDNVRKMASEIYAYAPDSRVLTTY
YCGPGDAPLAPTPFESFVKVPNLLRPYTQIYCTSEWVLGNREDLVKDILD
ELQTENGEEWWTYICLGPSDPHPNWHLGMRGTQQRAVMWRVWKEGGTGFL
YWGANCYEKATVPSAEVKFRRGLPPGDGVLYYPGEVFSSSSEPVASLRLE
RLLSGLQDYEYLKLYESKYGREEAMGLLEKTGVYTGPERYTLEHRPIDVL
RGEVYNTCRP
Ligand information
Ligand IDNGT
InChIInChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1
InChIKeyDRHXTSWSUAJOJZ-FMDGEEDCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=NC2C(C(C(OC2S1)CO)O)O
ACDLabs 10.04N1=C(SC2OC(C(O)C(O)C12)CO)C
OpenEye OEToolkits 1.5.0CC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
CACTVS 3.341CC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
CACTVS 3.341CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
FormulaC8 H13 N O4 S
Name3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL
ChEMBLCHEMBL257158
DrugBankDB03747
ZINCZINC000016051892
PDB chain8k2i Chain A Residue 702 [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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PDB8k2i Genetic and functional diversity of beta-N-acetylgalactosamine residue-targeting glycosidases expanded by deep-sea metagenome
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D401 E402 Y495 C497 L498 W534 L555 D559
Binding residue
(residue number reindexed from 1)		D319 E320 Y413 C415 L416 W452 L473 D477
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003674 molecular_function
Biological Process
GO:0008150 biological_process

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Molecular Function
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Biological Process
External links
PDB RCSB:8k2i, PDBe:8k2i, PDBj:8k2i
PDBsum8k2i
PubMed38730244
UniProtQ7Y231

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