Structure of PDB 8k9y Chain B Binding Site BS01

Receptor Information
>8k9y Chain B (length=321) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFEKTQKKYQDFIATLPKSKGWRPDEILTQYGGHWWQECLLEGLFHAKDH
FEARPTDFLVCSYPKTGTTWLKALTYAIVNRSRYDDAANPLLKRNPHEFV
PYVEIDFAFYPTVDVLQDRKNPLFSTHIPNGLLPDSIVNSGCKMVYIWRD
PKDTFISMWTFLHKEKSQEGQLASLEDSFDMFCKGLSVYGPYLDHVLGYW
KAYQENPDRILFLRYETMRANPLPFVKRLAEFMGYGFTDEEEENGVAEKV
VKLCSFETLKNLEANKGDKEREDRPAVYANSAYFRKGKVGDWANYLTPEM
AARIDGLVEEKFKDTGLLQHD
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 chain8k9y Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8k9y Crystal structure of Arabidopsis thaliana sulfotransferase SOT16 involved in glucosinolate biosynthesis.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		K81 T84 T85 W86 R165 S173 Y231 F272 Y299 F300 R301 K302
Binding residue
(residue number reindexed from 1)		K65 T68 T69 W70 R149 S157 Y215 F256 Y283 F284 R285 K286
Annotation score5
Enzymatic activity
Enzyme Commision number 2.8.2.24: aromatic desulfoglucosinolate sulfotransferase.
Gene Ontology
Molecular Function
GO:0008146 sulfotransferase activity
GO:0016740 transferase activity
GO:0047364 desulfoglucosinolate sulfotransferase activity
Biological Process
GO:0019761 glucosinolate biosynthetic process
GO:0032260 response to jasmonic acid stimulus involved in jasmonic acid and ethylene-dependent systemic resistance
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8k9y, PDBe:8k9y, PDBj:8k9y
PDBsum8k9y
PubMed37586213
UniProtQ9C9D0|SOT16_ARATH Cytosolic sulfotransferase 16 (Gene Name=SOT16)

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