Structure of PDB 1bye Chain D Binding Site BS01

Receptor Information
>1bye Chain D (length=213) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APMKLYGAVMSWNLTRCATALEEAGSDYEIVPINFATAEHKSPEHLVRNP
FGQVPALQDGDLYLFESRAICKYAARKNKPELLREGNLEEAAMVDVWIEV
EANQYTAALNPILFQVLISPMLGGTTDQKVVDENLEKLKKVLEVYEARLT
KCKYLAGDFLSLADLNHVSVTLCLFATPYASVLDAYPHVKAWWSGLMERP
SVQKVAALMKPSA
Ligand information
Ligand IDATA
InChIInChI=1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/t10-,11-/m0/s1
InChIKeyWDLCRTLULMGVMR-QWRGUYRKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCNc1nc(nc(n1)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)NC(C)C
OpenEye OEToolkits 1.5.0CCNc1nc(nc(n1)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)NC(C)C
CACTVS 3.341CCNc1nc(NC(C)C)nc(SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)n1
CACTVS 3.341CCNc1nc(NC(C)C)nc(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)n1
ACDLabs 10.04O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSc1nc(nc(n1)NC(C)C)NCC
FormulaC18 H30 N8 O6 S
NameATRAZINE GLUTATHIONE CONJUGATE
ChEMBL
DrugBankDB02146
ZINCZINC000012501645
PDB chain1bye Chain D Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bye Structures of herbicides in complex with their detoxifying enzyme glutathione S-transferase - explanations for the selectivity of the enzyme in plants.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		M10 S11 N13 F35 H40 K41 Q53 V54 P55 E66 S67
Binding residue
(residue number reindexed from 1)		M10 S11 N13 F35 H40 K41 Q53 V54 P55 E66 S67
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:0000302 response to reactive oxygen species
GO:0006749 glutathione metabolic process
GO:0009410 response to xenobiotic stimulus
GO:0009635 response to herbicide
GO:0009751 response to salicylic acid
GO:0042542 response to hydrogen peroxide
Cellular Component
GO:0005737 cytoplasm
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1bye, PDBe:1bye, PDBj:1bye
PDBsum1bye
PubMed9817846
UniProtP12653|GSTF1_MAIZE Glutathione S-transferase 1 (Gene Name=GST1)

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