Structure of PDB 5f06 Chain B Binding Site BS01

Receptor Information
>5f06 Chain B (length=213) Species: 3694 (Populus trichocarpa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLKLYGAPMSTCTSRVLTCLHEKNLDFELVPVDLFAGEHKQPPFLAKNPF
GQIPALEEDDLTLFESRAITSYIAEKFKGTGYDLIRHENLKEAASVKVWT
EVESHRYNPAIAPIVFQFMVAPLRGNSPDQTIIDDNVEKLGKVLDIYEAK
LSSTKYLAGDFYSLADLHHLPYTYYLMKTPAASVVNERPHVKAWWEDISS
RPAFKKVAEGMNF
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 chain5f06 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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PDB5f06 Structural plasticity among glutathione transferase Phi members: natural combination of catalytic residues confers dual biochemical activities.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		C13 L35 H40 Q53 I54 E66 S67
Binding residue
(residue number reindexed from 1)		C12 L34 H39 Q52 I53 E65 S66
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) M10
Catalytic site (residue number reindexed from 1) M9
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0043295 glutathione binding
Biological Process
GO:0006749 glutathione metabolic process
GO:0009407 toxin 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:5f06, PDBe:5f06, PDBj:5f06
PDBsum5f06
PubMed28622459
UniProtU5GTL0

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