Structure of PDB 4mpg Chain B Binding Site BS01

Receptor Information
>4mpg Chain B (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLGTEFQSMGLELFLDLVSQPSRAVYIFAKKNGIPLELRTVDLVKGQHKS
KEFLQINSLGKLPTLKDGDFILTESSAILIYLSCKYQTPDHWYPSDLQAR
ARVHEYLGWHADCIRGTFGIPLWVQVLGPLIGVQVPKEKVERNRTAMDQA
LQWLEDKFLGDRPFLAGQQVTLADLMALEELMQPVALGYELFEGRPRLAA
WRGRVEAFLGAELCQEAHSIILSILEQAAKKTLPTPSPEAYQAMLLRIAR
IP
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 chain4mpg Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mpg Crystal Structure of Human Glutathione S-Transferase Theta-2 (Target EFI-507257)
Resolution1.951 Å
Binding residue
(original residue number in PDB)		S11 P13 H40 K41 K53 L54 E66 S67 R107
Binding residue
(residue number reindexed from 1)		S19 P21 H48 K49 K61 L62 E74 S75 R115
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S11 S14 I48 N49
Catalytic site (residue number reindexed from 1) S19 S22 I56 N57
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4mpg, PDBe:4mpg, PDBj:4mpg
PDBsum4mpg
PubMed
UniProtP0CG30|GSTT2_HUMAN Glutathione S-transferase theta-2B (Gene Name=GSTT2B)

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