Structure of PDB 6ssw Chain B Binding Site BS02

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 B 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)		R51 N55 E58 Y93 Y97 R104 F108
Binding residue
(residue number reindexed from 1)		R49 N53 E56 Y91 Y95 R102 F106
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

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Molecular Function
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Biological Process
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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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