Structure of PDB 3ljr Chain B Binding Site BS01

Receptor Information
>3ljr Chain B (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGLELFLDLVSQPSRAVYIFAKKNGIPLELRTVDLVKGQHKSKEFLQINS
LGKLPTLKDGDFILTESSAILIYLSCKYQTPDHWYPSDLQARARVHEYLG
WHADCIRGTFGIPLWVQVLGPLIGVQVPEEKVERNRTAMDQALQWLEDKF
LGDRPFLAGQQVTLADLMALEELMQPVALGYELFEGRPRLAAWRGRVEAF
LGAELCQEAHSIILSILEQAAKKTLPTPSPEAYQAMLLRIARIP
Ligand information
Ligand IDSO4
InChIInChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
InChIKeyQAOWNCQODCNURD-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[O-]S(=O)(=O)[O-]
CACTVS 3.341[O-][S]([O-])(=O)=O
ACDLabs 10.04[O-]S([O-])(=O)=O
FormulaO4 S
NameSULFATE ION
ChEMBL
DrugBankDB14546
ZINC
PDB chain3ljr Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ljr Human theta class glutathione transferase: the crystal structure reveals a sulfate-binding pocket within a buried active site.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		Q12 W115 R239
Binding residue
(residue number reindexed from 1)		Q12 W115 R239
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S11
Catalytic site (residue number reindexed from 1) S11
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0005515 protein binding
GO:0016740 transferase activity
Biological Process
GO:0006749 glutathione metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ljr, PDBe:3ljr, PDBj:3ljr
PDBsum3ljr
PubMed9551553
UniProtP0CG30|GSTT2_HUMAN Glutathione S-transferase theta-2B (Gene Name=GSTT2B)

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