Structure of PDB 5g5a Chain A Binding Site BS01

Receptor Information
>5g5a Chain A (length=219) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADEVILLDFWPSMFGMRTRIALEEKNVKFDYREQDLWNKSPILLEMNPVH
KKIPVLIHNGNPVCESLIQIEYIDEVWPSKTPLLPSDPYQRAQAKFWGDF
IDKKVYASARLIWGAKGEEHEAGKKEFIEILKTLESELGDKTYFGGETFG
YVDIALIGFYSWFEAYEKFGSFSIEAECPKLIAWGKRCVERESVAKSLPD
SEKIIKFVPELRKKLGIEI
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 chain5g5a Chain A Residue 1221 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5g5a Structure of Glutathione Transferase U25 from Arabidopsis Thaliana
Resolution1.95 Å
Binding residue
(original residue number in PDB)		S13 L37 K40 K53 I54 E66 S67
Binding residue
(residue number reindexed from 1)		S12 L36 K39 K52 I53 E65 S66
Annotation score4
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity
Biological Process
GO:0006749 glutathione metabolic process
GO:0009407 toxin catabolic process
GO:0009636 response to toxic substance
GO:0046256 2,4,6-trinitrotoluene catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5g5a, PDBe:5g5a, PDBj:5g5a
PDBsum5g5a
PubMed
UniProtQ9SHH7|GSTUP_ARATH Glutathione S-transferase U25 (Gene Name=GSTU25)

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