Structure of PDB 6ssw Chain B Binding Site BS01

Receptor Information
>6ssw Chain B (length=140) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNSILLAAVSILSACQQSYFALQVGKARLKYKVTPPAVTGSPEFERVFRA
QQNCVEFYPIFIITLWMAGWYFNQVFATCLGLVYIYGRHLYFWGYSEAAK
KRITGFRLSLGILALLTLLGALGIANSFLDEYLDLNIAKK
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 chain6ssw Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ssw Crystal structures of human MGST2 reveal synchronized conformational changes regulating catalysis.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		V26 R30 F50 Q53
Binding residue
(residue number reindexed from 1)		V24 R28 F48 Q51
Annotation score2
Enzymatic activity
Enzyme Commision number 1.11.1.-
2.5.1.18: glutathione transferase.
4.4.1.20: leukotriene-C4 synthase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0004464 leukotriene-C4 synthase activity
GO:0004602 glutathione peroxidase activity
GO:0005515 protein binding
GO:0008047 enzyme activator activity
GO:0016491 oxidoreductase activity
GO:0016740 transferase activity
GO:0016829 lyase activity
GO:0042802 identical protein binding
GO:0043295 glutathione binding
Biological Process
GO:0006629 lipid metabolic process
GO:0006691 leukotriene metabolic process
GO:0006750 glutathione biosynthetic process
GO:0019370 leukotriene biosynthetic process
GO:0032496 response to lipopolysaccharide
GO:0046466 membrane lipid catabolic process
GO:0050729 positive regulation of inflammatory response
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005635 nuclear envelope
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0043231 intracellular membrane-bounded organelle

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6ssw, PDBe:6ssw, PDBj:6ssw
PDBsum6ssw
PubMed33741927
UniProtQ99735|MGST2_HUMAN Microsomal glutathione S-transferase 2 (Gene Name=MGST2)

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