Structure of PDB 4yh2 Chain A Binding Site BS01

Receptor Information
>4yh2 Chain A (length=221) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKLTLYGLDPSPPVRAVKLTLAALNLTYEYVNVDIVARAQLSPEYLEKNP
QHTVPTLEDDGHYIWDSHAIIAYLVSKYADSDALYPKDPLKRAVVDQRLH
FESGVVFANGIRSISKSVLFQGQTKVPKERYDAIIEIYDFVETFLKGQDY
IAGNQLTIADFSLVSSVASLEAFVALDTTKYPRIGAWIKKLEQLPYYEEA
NGKGVRQLVAIFKKTNFTFEA
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 chain4yh2 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yh2 Epsilon glutathione transferases possess a unique class-conserved subunit interface motif that directly interacts with glutathione in the active site
Resolution1.72 Å
Binding residue
(original residue number in PDB)		S12 P14 Q41 H53 T54 V55 D67 S68 H69 F108 R113
Binding residue
(residue number reindexed from 1)		S11 P13 Q40 H52 T53 V54 D66 S67 H68 F107 R112
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S12
Catalytic site (residue number reindexed from 1) S11
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004364 glutathione transferase activity
GO:0004602 glutathione peroxidase activity
GO:0005515 protein binding
GO:0016740 transferase activity
Biological Process
GO:0006749 glutathione metabolic process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4yh2, PDBe:4yh2, PDBj:4yh2
PDBsum4yh2
PubMed26487708
UniProtA1ZB71

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