Structure of PDB 6f05 Chain I Binding Site BS01

Receptor Information
>6f05 Chain I (length=206) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLKVYGPHFASPKRALVTLIEKGVAFETIPVDLMKGEHKQPAYLALQPFG
TVPAVVDGDYKIFESRAVMRYVAEKYRSQGPDLLGKTVEDRGQVEQWLDV
EATTYHPPLLNLTLHIMFASDEKLIKESEEKLAGVLDVYEAHLSKSKYLA
GDFVSLADLAHLPFTDYLVGPIGKAYMIKDRKHVSAWWDDISSRPAWKET
VAKYSF
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 I Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		S12 H39 T52 V53 E65 S66
Binding residue
(residue number reindexed from 1)		S11 H38 T51 V52 E64 S65
Annotation score2
Binding affinityMOAD: Ki=34uM
PDBbind-CN: -logKd/Ki=4.47,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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