Structure of PDB 3erg Chain B Binding Site BS01

Receptor Information
>3erg Chain B (length=208) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIIYDTPAGPYPARVRIALAEKNMLSSVQFVRINLWKGEHKKPEFLAKNY
SGTVPVLELDDGTLIAECTAITEYIDALDGTPTLTGKTPLEKGVIHMMNK
RAELELLDPVSVYFHHATPGLGPEVELYQNKEWGLRQRDKALHGMHYFDT
VLRERPYVAGDSFSMADITVIAGLIFAAIVKLQVPEECEALRAWYKRMQQ
RPSVKKLL
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 chain3erg Chain B Residue 234 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3erg Structures of yeast glutathione-S-transferase Gtt2 reveal a new catalytic type of GST family.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		P28 Y29 P30 H58 T71 V72 E85 C86 H133
Binding residue
(residue number reindexed from 1)		P10 Y11 P12 H40 T53 V54 E67 C68 H115
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) G27
Catalytic site (residue number reindexed from 1) G9
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity
GO:0043295 glutathione binding
Biological Process
GO:0006749 glutathione metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3erg, PDBe:3erg, PDBj:3erg
PDBsum3erg
PubMed19851333
UniProtQ12390|GST2_YEAST Glutathione S-transferase 2 (Gene Name=GTT2)

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