Structure of PDB 5ecq Chain B Binding Site BS01

Receptor Information
>5ecq Chain B (length=214) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPILLDYWPSMFGMRARVALREKGVEFEYREEDFSNKSPLLLQSNPIHKK
IPVLVHNGKPVCESLNVVQYVDEAWPEKNPFFPSDPYGRAQARFWADFVD
KKFTDAQFKVWGKKGEEQEAGKKEFIEAVKILESELGDKPYFGGDSFGYV
DISLITFSSWFQAYEKFGNFSIESESPKLIAWAKRCMEKESVSKSLPDSE
KIVAYAAEYRKNNL
Ligand information
Ligand IDGSH
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC10 H17 N3 O6 S
NameGLUTATHIONE
ChEMBLCHEMBL1543
DrugBankDB00143
ZINCZINC000003830891
PDB chain5ecq Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ecq Structural basis of jasmonate-amido synthetase FIN219 in complex with glutathione S-transferase FIP1 during the JA signal regulation
Resolution1.66 Å
Binding residue
(original residue number in PDB)		F15 F37 K53 S67
Binding residue
(residue number reindexed from 1)		F12 F34 K50 S64
Annotation score4
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity
GO:0019899 enzyme binding
GO:0043295 glutathione binding
Biological Process
GO:0006749 glutathione metabolic process
GO:0009407 toxin catabolic process
GO:0009629 response to gravity
GO:0009636 response to toxic substance
GO:2000030 regulation of response to red or far red light
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0009507 chloroplast
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:5ecq, PDBe:5ecq, PDBj:5ecq
PDBsum5ecq
PubMed28223489
UniProtQ8L7C9|GSTUK_ARATH Glutathione S-transferase U20 (Gene Name=GSTU20)

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