Structure of PDB 4ri7 Chain B Binding Site BS01

Receptor Information
>4ri7 Chain B (length=214) Species: 47664 (Populus tremula x Populus tremuloides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATPVTIYGPPLCTAVSRVLATLIEKDVPFHLIPIDLSKGEQKKPEYLKIQ
PFGQVPAFKDESITLFESRAICRYICDKYADKGNKSLYGTDILSKANIDQ
WVETDGQTFGPPSGDLVHDLLFSSVPVDEALIKKNVDKLAKVLDIYEQKL
GQTRFLAGDEFSFADLSHLPNGDYLVNSTDKGYLFTSRKNVNRWWTEISN
RESWKKVLEMRKNA
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 chain4ri7 Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ri7 The poplar Phi class glutathione transferase: expression, activity and structure of GSTF1.
Resolution1.798 Å
Binding residue
(original residue number in PDB)		C13 A15 Q42 K43 Q55 V56 E68 S69
Binding residue
(residue number reindexed from 1)		C12 A14 Q41 K42 Q54 V55 E67 S68
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C13
Catalytic site (residue number reindexed from 1) C12
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
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:4ri7, PDBe:4ri7, PDBj:4ri7
PDBsum4ri7
PubMed25566286
UniProtA9PHH6

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