Structure of PDB 6ssu Chain A Binding Site BS01

Receptor Information
>6ssu Chain A (length=139) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSILLAAVSILSACQQSYFALQVGKARLKYKVTPPAVTGSPEFERVFRAQ
QNCVEFYPIFIITLWMAGWYFNQVFATCLGLVYIYGRHLYFWGYSEAAKK
RITGFRLSLGILALLTLLGALGIANSFLDEYLDLNIAKK
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 chain6ssu Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ssu Crystal structures of human MGST2 reveal synchronized conformational changes regulating catalysis.
Resolution2.499 Å
Binding residue
(original residue number in PDB)		R51 N55 Y93 Y97 R104 F108
Binding residue
(residue number reindexed from 1)		R48 N52 Y90 Y94 R101 F105
Annotation score4
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6ssu, PDBe:6ssu, PDBj:6ssu
PDBsum6ssu
PubMed33741927
UniProtQ99735|MGST2_HUMAN Microsomal glutathione S-transferase 2 (Gene Name=MGST2)

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