Structure of PDB 2jl4 Chain A Binding Site BS01

Receptor Information
>2jl4 Chain A (length=212) Species: 70356 (Ralstonia sp. U2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLYNFWRSGTSHRLRIALNLKGVPYEYLAVHLGKEEHLKDAFKALNPQQ
LVPALDTGAQVLIQSPAIIEWLEEQYPTPALLPADADGRQRVRALAAIVG
CDIHPINNRRILEYLRKTFGADEAAINAWCGTWISAGFDAYEALLAVDPK
RGRYSFGDTPTLADCYLVPQVESARRFQVDLTPYPLIRAVDAACGELDAF
RRAAPAAQPDSA
Ligand information
Ligand IDGSH
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC10 H17 N3 O6 S
NameGLUTATHIONE
ChEMBLCHEMBL1543
DrugBankDB00143
ZINCZINC000003830891
PDB chain2jl4 Chain A Residue 1213 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jl4 Structure of Bacterial Glutathione-S-Transferase Maleyl Pyruvate Isomerase and Implications for Mechanism of Isomerisation.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S9 T11 H38 L51 V52 Q64 S65 H104 N108 R109 R110
Binding residue
(residue number reindexed from 1)		S9 T11 H38 L51 V52 Q64 S65 H104 N108 R109 R110
Annotation score1
Enzymatic activity
Enzyme Commision number 5.2.1.4: maleylpyruvate isomerase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004364 glutathione transferase activity
GO:0016034 maleylacetoacetate isomerase activity
GO:0016853 isomerase activity
GO:0050077 maleylpyruvate isomerase activity
Biological Process
GO:0006559 L-phenylalanine catabolic process
GO:0006749 glutathione metabolic process
GO:0009056 catabolic process
GO:0009072 aromatic amino acid metabolic process
GO:1901170 naphthalene catabolic 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:2jl4, PDBe:2jl4, PDBj:2jl4
PDBsum2jl4
PubMed18824004
UniProtO86043|NAGL_RALSP Maleylpyruvate isomerase (Gene Name=nagL)

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