Structure of PDB 2gwc Chain E Binding Site BS02

Receptor Information
>2gwc Chain E (length=436) Species: 3707 (Brassica juncea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPLTREDLIAYLASGCKSKEKWRIGTEHEKFGFEVNTLRPMKYDQIAELL
NSIAERFEWEKVMEGDKIIGLKQGKQSISLEPGGQFELSGAPLETLHQTC
AEVNSHLYQVKAVAEEMGIGFLGMGFQPKWRREDIPTMPKGRYDIMRNYM
PKVGSLGLDMMLRTCTVQVNLDFSSEADMIRKFRAGLALQPIATALFANS
PFTEGKPNGFLSMRSHIWTDTDKDRTGMLPFVFDDSFGFEQYVDYALDVP
MYFAYRNGKYVDCTGMTFRQFLAGKLPCLPGELPTYNDWENHLTTIFPEV
RLKRYMEMRGADGGPWRRLCALPAFWVGLLYDEDVLQSVLDLTADWTPAE
REMLRNKVPVTGLKTPFRDGLLKHVAEDVLKLAKDGLERRGYKEVGFLNA
VTEVVRTGVTPAENLLEMYNGEWGQSVDPVFQELLY
Ligand information
Ligand IDBSC
InChIInChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14+/m0/s1
InChIKeyKJQFBVYMGADDTQ-JKYUHCHBSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01
OpenEye OEToolkits 1.7.6		CCCCS(=N)(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.7.6CCCCS(=N)(=O)CC[C@@H](C(=O)O)N
CACTVS 3.385CCCC[S](=N)(=O)CC[CH](N)C(O)=O
CACTVS 3.385CCCC[S@@](=N)(=O)CC[C@H](N)C(O)=O
FormulaC8 H18 N2 O3 S
Name(2S)-2-amino-4-(S-butylsulfonimidoyl)butanoic acid;
L-BUTHIONINE-[S,R]-SULFOXIMINE
ChEMBL
DrugBank
ZINCZINC000012405097
PDB chain2gwc Chain E Residue 2 [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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PDB2gwc Structural basis for the redox control of plant glutamate cysteine ligase.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		E107 E159 P160 M224 T242 C243 T244 R292 F375 R387
Binding residue
(residue number reindexed from 1)		E29 E81 P82 M146 T164 C165 T166 R214 F297 R309
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2gwc, PDBe:2gwc, PDBj:2gwc
PDBsum2gwc
PubMed16766527
UniProtO23736|GSH1_BRAJU Glutamate--cysteine ligase, chloroplastic (Gene Name=GSH1)

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