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Structure of PDB 4jed Chain A Binding Site BS01

Receptor Information
>4jed Chain A (length=212) Species: 426355 (Methylobacterium radiotolerans JCM 2831) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRYRLISATPSPYARKVRIALAEKGLPFELVTEVPWDSATTVPRHNPLEK
LPVLLLPAGGSVYESSYILQWLELKHPDPPLLPPDPDGVLAARRYEVLCD
GICDAVVLTFFERQRDEAGRSAPWLARQRRKIEGGLAEIARLLGDRDWTV
GDRFTLGDIAAGTVTGYLSVRFPELDWRARHPNLARLSDRLEARPSFADS
VPYAQTITDRVV
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 chain4jed Chain A Residue 302 [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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PDB4jed Crystal structure of glutathione S-transferase (TARGET EFI-507060) from Methylobacterium radiotolerans
Resolution1.1 Å
Binding residue
(original residue number in PDB)		S14 Y16 P38 W39 E52 K53 L54 E67 S68
Binding residue
(residue number reindexed from 1)		S11 Y13 P35 W36 E49 K50 L51 E64 S65
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016034 maleylacetoacetate isomerase activity
GO:0016740 transferase activity
Biological Process
GO:0006559 L-phenylalanine catabolic process
GO:0006749 glutathione metabolic process

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Molecular Function
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Biological Process
External links

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