Structure of PDB 5mex Chain A Binding Site BS01

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 IDPAP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyGBBWIZKLHXYJOA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
FormulaC10 H16 N5 O13 P3
Name3'-PHOSPHATE-ADENOSINE-5'-DIPHOSPHATE
ChEMBL
DrugBankDB01842
ZINCZINC000013527438
PDB chain5mex Chain A Residue 401 [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)		K93 G95 T96 T97 W98 R177 S185 Y243 F284 Y311 F312 R313 K314
Binding residue
(residue number reindexed from 1)		K68 G70 T71 T72 W73 R152 S160 Y218 F259 Y286 F287 R288 K289
Annotation score4
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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