Structure of PDB 5f05 Chain B Binding Site BS01

Receptor Information
>5f05 Chain B (length=210) Species: 3694 (Populus trichocarpa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLKLHGSVLSTNTQRVLATLYEKEVEFELVNVNLGAGEHKQEPHISLNPF
GQVPAAVDGDLKLFESRAISQYVAHQYASKGTQLGAAGNGYATILVWQEV
ESHQFDPSASKLVWEQVFKPVFGLPTDAALVAETEVTLGKVLDVYEARLS
QSKYLASDSFTLADLHHLPNIQALLGTPSKKLFDSRPHVSAWVASITGRP
AWGKVLALLP
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 chain5f05 Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5f05 Structural plasticity among glutathione transferase Phi members: natural combination of catalytic residues confers dual biochemical activities.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S12 N14 H41 K42 Q54 V55 E67 S68
Binding residue
(residue number reindexed from 1)		S10 N12 H39 K40 Q52 V53 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
GO:0043295 glutathione binding
GO:0046872 metal ion 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:5f05, PDBe:5f05, PDBj:5f05
PDBsum5f05
PubMed28622459
UniProtD2WL63

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