Structure of PDB 6f05 Chain B Binding Site BS01

Receptor Information
>6f05 Chain B (length=205) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLKVYGPHFASPKRALVTLIEKGVAFETIPVDLMKGEHKQPAYLALQPFG
TVPAVVDGDYKIFESRAVMRYVAEKYRSQGPDLLGKTVEDRGQVEQWLDV
EATTYHPPLLNLTLHIMDEKLIKESEEKLAGVLDVYEAHLSKSKYLAGDF
VSLADLAHLPFTDYLVGPIGKAYMIKDRKHVSAWWDDISSRPAWKETVAK
YSFPA
Ligand information
Ligand IDGTS
InChIInChI=1S/C10H17N3O9S/c11-5(10(18)19)1-2-7(14)13-6(4-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/t5-,6-/m0/s1
InChIKeyQGWRMTHFAZVWAM-WDSKDSINSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(=O)NC(CS(=O)(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](C[S](O)(=O)=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](C[S](O)(=O)=O)C(=O)NCC(O)=O)C(O)=O
ACDLabs 10.04O=C(NC(C(=O)NCC(=O)O)CS(=O)(=O)O)CCC(C(=O)O)N
FormulaC10 H17 N3 O9 S
NameGLUTATHIONE SULFONIC ACID
ChEMBL
DrugBankDB03003
ZINCZINC000001616624
PDB chain6f05 Chain B Residue 301 [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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PDB6f05 Redox-regulated methionine oxidation of Arabidopsis thaliana glutathione transferase Phi9 induces H-site flexibility.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A11 S12 H39 T52 V53 E65 S66 F171
Binding residue
(residue number reindexed from 1)		A10 S11 H38 T51 V52 E64 S65 F161
Annotation score2
Binding affinityMOAD: Ki=34uM
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0004601 peroxidase activity
GO:0004602 glutathione peroxidase activity
GO:0005507 copper ion binding
GO:0016740 transferase activity
GO:0043295 glutathione binding
GO:1901149 salicylic acid binding
Biological Process
GO:0006952 defense response
GO:0009407 toxin catabolic process
GO:0009636 response to toxic substance
GO:0010043 response to zinc ion
GO:0046686 response to cadmium ion
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0000325 plant-type vacuole
GO:0005737 cytoplasm
GO:0005777 peroxisome
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009506 plasmodesma
GO:0009507 chloroplast
GO:0009570 chloroplast stroma
GO:0009579 thylakoid
GO:0048046 apoplast

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6f05, PDBe:6f05, PDBj:6f05
PDBsum6f05
PubMed29732642
UniProtO80852|GSTF9_ARATH Glutathione S-transferase F9 (Gene Name=GSTF9)

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