Structure of PDB 3wd6 Chain A Binding Site BS01

Receptor Information
>3wd6 Chain A (length=242) Species: 7091 (Bombyx mori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NINFNTKHLRKGDPLPPFNGKLRVYNMRYCPYAQRTILALNAKQIDYEVV
NIDLIDKPEWLTTKSAFAKVPAIEIAEDVTIYESLVTVEYLDEVYPKRPL
LPQDPLKKALDKIIVEASAPIQSLFIKILKFSDTVNEEHVAAYHKALDFI
QEQLKNRGTVFLDGSEPGYADYMIWPWFERLRAFAHDERVRLEPSKYSLL
LEYIDNMLKDSAVSQYLIPLEILAKFHEAYTKKERPNYELLN
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 chain3wd6 Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wd6 Three-dimensional structure of a Bombyx mori Omega-class glutathione transferase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		C38 Y40 K65 K77 V78 E91 S92
Binding residue
(residue number reindexed from 1)		C30 Y32 K57 K69 V70 E83 S84
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016491 oxidoreductase activity
GO:0016740 transferase activity
GO:0045174 glutathione dehydrogenase (ascorbate) 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:3wd6, PDBe:3wd6, PDBj:3wd6
PDBsum3wd6
PubMed23939046
UniProtA8R5V3

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