Structure of PDB 3q19 Chain A Binding Site BS01

Receptor Information
>3q19 Chain A (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNI
NLRNKPEWYYTKHPFGHIPVLETSQSQLIYESVIACEYLDDAYPGRKLFP
YDPYERARQKMLLELFSKVPHLTKECLVALRSGRESTNLKAALRQEFSNL
EEILEYQNTTFFGGTSISMIDYLLWPWFERLDVYGILDCVSHTPALRLWI
SAMKWDPTVSALLMDKSIFQGFLN
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 chain3q19 Chain A Residue 240 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q19 Structural insights into the dehydroascorbate reductase activity of human omega-class glutathione transferases.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		C32 Y34 K59 H71 I72 E85 S86
Binding residue
(residue number reindexed from 1)		C28 Y30 K55 H67 I68 E81 S82
Annotation score4
Enzymatic activity
Enzyme Commision number 1.20.4.2: methylarsonate reductase.
1.8.5.1: glutathione dehydrogenase (ascorbate).
2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016740 transferase activity
GO:0042802 identical protein binding
GO:0045174 glutathione dehydrogenase (ascorbate) activity
GO:0050610 methylarsonate reductase activity
Biological Process
GO:0006749 glutathione metabolic process
GO:0006805 xenobiotic metabolic process
GO:0019852 L-ascorbic acid metabolic process
GO:0071243 cellular response to arsenic-containing substance
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3q19, PDBe:3q19, PDBj:3q19
PDBsum3q19
PubMed22522127
UniProtQ9H4Y5|GSTO2_HUMAN Glutathione S-transferase omega-2 (Gene Name=GSTO2)

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