Structure of PDB 5mek Chain A Binding Site BS01

Receptor Information
>5mek 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 IDA3P
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyWHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[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)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)COP(=O)(O)O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC10 H15 N5 O10 P2
NameADENOSINE-3'-5'-DIPHOSPHATE
ChEMBLCHEMBL574817
DrugBankDB01812
ZINCZINC000004228234
PDB chain5mek 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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PDB5mek Structural and biochemical studies of sulphotransferase 18 from Arabidopsis thaliana explain its substrate specificity and reaction mechanism.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		K93 G95 T96 T97 W98 R177 S185 Y243 F284 Y311 F312 R313 K314 G315
Binding residue
(residue number reindexed from 1)		K68 G70 T71 T72 W73 R152 S160 Y218 F259 Y286 F287 R288 K289 G290
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=5.38,Kd=4.2uM
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:5mek, PDBe:5mek, PDBj:5mek
PDBsum5mek
PubMed28646214
UniProtQ9C9C9|SOT18_ARATH Cytosolic sulfotransferase 18 (Gene Name=SOT18)

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