Structure of PDB 1va6 Chain A Binding Site BS04

Receptor Information
>1va6 Chain A (length=507) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIPDVSQALAWLEKHPQALKGIQRGLERETLRVNADGTLATTGHPEALGS
ALTHKWITTDFAEALLEFITPVDGDIEHMLTFMRDLHRYTARNMGDERMW
PLSMPSYIAEGQDIELAQYGTSNTGRFKTLYREGLKNRYGALMQTISGVH
YNFSLPMAFWQAKSGDISGADAKEKISAGYFRVIRNYYRFGWVIPYLFGA
SPAISSSFLTSLPFEKTESGMYYLPYATSLRLSDLGYTNKSQSNLGITFN
DLYEYVAGLKQAIKTPSEEYAKIGIEKDGKRLQINSNVLQIENELYAPIR
PKRVTRSGESPSDALLRGGIEYIEVRSLDINPFSPIGVDEQQVRFLDLFM
VWCALADAPEMSSSELACTRVNWNRVILEGRKPGLTLGIGCETAQFPLPQ
VGKDLFRDLKRVAQTLDSINGGEAYQKVCDELVACFDNPDLTFSARILRS
MIDTTGKAFAEAYRNLLREEPLEILREEDFVAEREASERRQQEMEAADTE
PFAVWLE
Ligand information
Ligand IDP2S
InChIInChI=1S/C9H19N2O8PS/c1-2-6(8(12)13)5-21(19,11-20(16,17)18)4-3-7(10)9(14)15/h6-7H,2-5,10H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7+,21-/m1/s1
InChIKeyLVBQTRQMXKDEFG-CRRUPIIHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(CS(=NP(=O)(O)O)(=O)CCC(C(=O)O)N)C(=O)O
CACTVS 3.341CC[C@H](C[S](=O)(CC[C@H](N)C(O)=O)=N[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC[C@H](C[S@](=NP(=O)(O)O)(=O)CC[C@@H](C(=O)O)N)C(=O)O
CACTVS 3.341CC[CH](C[S](=O)(CC[CH](N)C(O)=O)=N[P](O)(O)=O)C(O)=O
ACDLabs 10.04O=P(N=S(=O)(CC(C(=O)O)CC)CCC(C(=O)O)N)(O)O
FormulaC9 H19 N2 O8 P S
Name(2S)-2-AMINO-4-[[(2R)-2-CARBOXYBUTYL](PHOSPHONO)SULFONIMIDOYL]BUTANOIC ACID;
N-PHOSPHORYL (2S)-2-AMINO-4-[(2S)-2-CARBOXYBUTYL-(R)-SULFONIMIDOYL]BUTANOIC ACID
ChEMBL
DrugBank
ZINCZINC000033821454
PDB chain1va6 Chain A Residue 520 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1va6 Crystal structure of gamma-glutamylcysteine synthetase: insights into the mechanism of catalysis by a key enzyme for glutathione homeostasis
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E27 E29 D60 E67 Y131 L135 I146 G148 H150 R235 Y241 Y300 R330
Binding residue
(residue number reindexed from 1)		E27 E29 D60 E67 Y131 L135 I146 G148 H150 R231 Y237 Y296 R326
Annotation score1
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
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0016879 ligase activity, forming carbon-nitrogen bonds
GO:0046872 metal ion binding
Biological Process
GO:0006750 glutathione biosynthetic process
GO:0006972 hyperosmotic response
GO:0071243 cellular response to arsenic-containing substance
GO:0071288 cellular response to mercury ion
Cellular Component
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:1va6, PDBe:1va6, PDBj:1va6
PDBsum1va6
PubMed15477603
UniProtP0A6W9|GSH1_ECOLI Glutamate--cysteine ligase (Gene Name=gshA)

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