Structure of PDB 5mex Chain A Binding Site BS02

Receptor Information
>5mex Chain A (length=322) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESTEFEKNQKRYQDLISTFPHEKGWRPKEPLIEYGGYWWLPSLLEGCIHA
QEFFQARPSDFLVCSYPKTGTTWLKALTFAIANRSRFDDSSNPLLKRNPH
EFVPYIEIDFPFFPEVDVLKDKGNTLFSTHIPYELLPDSVVKSGCKMVYI
WREPKDTFISMWTFLHKERTELGPVSNLEESFDMFCRGLSGYGPYLNHIL
AYWKAYQENPDRILFLKYETMRADPLPYVKSLAEFMGHGFTAEEEEKGVV
EKVVNLCSFETLKNLEANKGEKDREDRPGVYANSAYFRKGKVGDWSNYLT
PEMAARIDGLMEEKFKGTGLLE
Ligand information
Ligand IDSZZ
InChIInChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1
InChIKeyPHZOWSSBXJXFOR-PTGZALFTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
CACTVS 3.385OC[C@H]1O[C@@H](SC(/CC=C)=N/O[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.385OC[CH]1O[CH](SC(CC=C)=NO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C=CC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
FormulaC10 H17 N O9 S2
NameSinigrin
ChEMBL
DrugBank
ZINCZINC000013527691
PDB chain5mex Chain A Residue 402 [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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PDB5mex Structural and biochemical studies of sulphotransferase 18 from Arabidopsis thaliana explain its substrate specificity and reaction mechanism.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		E54 L65 P92 Y130 I133 H155 F189 L190 E193 Y306
Binding residue
(residue number reindexed from 1)		E29 L40 P67 Y105 I108 H130 F164 L165 E168 Y281
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K93 H155 S185
Catalytic site (residue number reindexed from 1) K68 H130 S160
Enzyme Commision number 2.8.2.38: aliphatic desulfoglucosinolate sulfotransferase.
Gene Ontology
Molecular Function
GO:0008146 sulfotransferase activity
GO:0016740 transferase activity
GO:0047364 desulfoglucosinolate sulfotransferase activity
GO:0080066 3-methylthiopropyl-desulfoglucosinolate sulfotransferase activity
GO:0080067 4-methylthiobutyl-desulfoglucosinolate sulfotransferase activity
GO:0080068 5-methylthiopentyl-desulfoglucosinolate sulfotransferase activity
GO:0080069 7-methylthioheptyl-desulfoglucosinolate sulfotransferase activity
GO:0080070 8-methylthiooctyl-desulfoglucosinolate sulfotransferase activity
GO:0080071 indol-3-yl-methyl-desulfoglucosinolate sulfotransferase activity
Biological Process
GO:0019761 glucosinolate biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5mex, PDBe:5mex, PDBj:5mex
PDBsum5mex
PubMed28646214
UniProtQ9C9C9|SOT18_ARATH Cytosolic sulfotransferase 18 (Gene Name=SOT18)

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