Structure of PDB 5ecs Chain B Binding Site BS01

Receptor Information
>5ecs 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 chain5ecs 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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PDB5ecs Structural basis of jasmonate-amido synthetase FIN219 in complex with glutathione S-transferase FIP1 during the JA signal regulation
Resolution1.65 Å
Binding residue
(original residue number in PDB)		S13 F15 F37 K40 K53 I54 E66 S67
Binding residue
(residue number reindexed from 1)		S10 F12 F34 K37 K50 I51 E63 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:5ecs, PDBe:5ecs, PDBj:5ecs
PDBsum5ecs
PubMed28223489
UniProtQ8L7C9|GSTUK_ARATH Glutathione S-transferase U20 (Gene Name=GSTU20)

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