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Structure of PDB 6gmo Chain B Binding Site BS02

Receptor Information
>6gmo Chain B (length=438) Species: 3707 (Brassica juncea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATEPLTREDLIAYLASGCKSKEKWRIGTEHEKFGFEVNTLRPMKYDQIAE
LLNSIAERFEWEKVMEGDKIIGLKQGKQSISLEPGGQFELSGAPLETLHQ
TCAEVNSHLYQVKAVAEEMGIGFLGMGFQPKWRREDIPTMPKGRYDIMRN
YMPKVGSLGLDMMLRTCTVQVNLDFSSEADMIRKFRAGLALQPIATALFA
NSPFTEGKPNGFLSMRSHIWTDTDKDRTGMLPFVFDDSFGFEQYVDYALD
VPMYFAYRNGKYVDCTGMTFRQFLAGKLPCLPGELPTYNDWENHLTTIFP
EVRLKRYMEMRGADGGPWRRLCALPAFWVGLLYDEDVLQSVLDLTADWTP
AEREMLRNKVPVTGLKTPFRDGLLKHVAEDVLKLAKDGLERRGYKEVGFL
NAVTEVVRTGVTPAENLLEMYNGEWGQSVDPVFQELLY
Ligand information
Ligand IDGSM
InChIInChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1
InChIKeyQTQDDTSVRVWHMO-BQBZGAKWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
CACTVS 3.341CSC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O
OpenEye OEToolkits 1.5.0CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
ACDLabs 10.04O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CSC
OpenEye OEToolkits 1.5.0CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
FormulaC11 H19 N3 O6 S
NameL-GAMMA-GLUTAMYL-S-METHYLCYSTEINYLGLYCINE;
S-METHYL-GLUTATHIONE
ChEMBLCHEMBL1233129
DrugBankDB04701
ZINCZINC000001532230
PDB chain6gmo Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6gmo Plant glutathione biosynthesis revisited: redox-mediated activation of glutamylcysteine ligase does not require homo-dimerization.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		E107 E159 P160 Y221 M238 T242 T244 R292 W296 F375
Binding residue
(residue number reindexed from 1)		E31 E83 P84 Y145 M162 T166 T168 R216 W220 F299
Annotation score2
Enzymatic activity
Enzyme Commision number 6.3.2.2: glutamate--cysteine ligase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004357 glutamate-cysteine ligase activity
Biological Process
GO:0006750 glutathione biosynthetic process
GO:0042398 cellular modified amino acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6gmo, PDBe:6gmo, PDBj:6gmo
PDBsum6gmo
PubMed30877193
UniProtO23736|GSH1_BRAJU Glutamate--cysteine ligase, chloroplastic (Gene Name=GSH1)

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