Structure of PDB 6zb6 Chain E Binding Site BS01

Receptor Information
>6zb6 Chain E (length=215) Species: 89674 (Lolium rigidum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAPVKVFGPAMSTNVARVLVFLEEVGADYEVVDMDFKVMEHKSPEHLARN
PFGQIPAFQDGDLLLFESRAISKYVLRKYKTGEVDLLREGNLKEAAMVDV
WTEVDAHTYNPALSPIVYQCLFNPMMRGIPTDEKVVAESLEKLKKVLEVY
EARLSQHEYLAGDFVSFADLNHFPYTFYFMATPHAALFGSYPHVKAWWER
IMARPAIKKISATMV
Ligand information
Ligand IDGTB
InChIInChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
InChIKeyOAWORKDPTSAMBZ-STQMWFEESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
ACDLabs 12.01O=[N+]([O-])c1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.7.0c1cc(ccc1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]
CACTVS 3.370N[CH](CCC(=O)N[CH](CSCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
FormulaC17 H22 N4 O8 S
NameS-(P-NITROBENZYL)GLUTATHIONE
ChEMBL
DrugBankDB03686
ZINCZINC000003874914
PDB chain6zb6 Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zb6 Phi class glutathione transferases as molecular targets towards multiple-herbicide resistance: Inhibition analysis and pharmacophore design.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		T13 N14 H41 K42 Q54 I55 E67 S68 F122 Y178
Binding residue
(residue number reindexed from 1)		T13 N14 H41 K42 Q54 I55 E67 S68 F122 Y178
Annotation score2
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
Biological Process
GO:0006749 glutathione metabolic process
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:6zb6, PDBe:6zb6, PDBj:6zb6
PDBsum6zb6
PubMed33257232
UniProtM5BPX4

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