Structure of PDB 1fw1 Chain A Binding Site BS02

Receptor Information
>1fw1 Chain A (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPILYSYFRSSCSWRVRIALALKGIDYKTVPINLIKDGGQQFSKDFQALN
PMKQVPTLKIDGITIHQSLAIIEYLEETRPTPRLLPQDPKKRASVRMISD
LIAGGIQPLQNLSVLKQVGEEMQLTWAQNAITCGFNALEQILQSTAGIYC
VGDEVTMADLCLVPQVANAERFKVDLTPYPTISSINKRLLVLEAFQVSHP
CRQPDTPT
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 chain1fw1 Chain A Residue 217 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1fw1 Crystal structure of maleylacetoacetate isomerase/glutathione transferase zeta reveals the molecular basis for its remarkable catalytic promiscuity.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S14 C16 L38 Q45 Q58 V59 Q71 S72 N115 L116 S117
Binding residue
(residue number reindexed from 1)		S10 C12 L34 Q41 Q54 V55 Q67 S68 N111 L112 S113
Annotation score4
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
5.2.1.2: maleylacetoacetate isomerase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004364 glutathione transferase activity
GO:0004602 glutathione peroxidase activity
GO:0005515 protein binding
GO:0016034 maleylacetoacetate isomerase activity
GO:0016740 transferase activity
GO:0016853 isomerase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0006559 L-phenylalanine catabolic process
GO:0006572 tyrosine catabolic process
GO:0006749 glutathione metabolic process
GO:0009072 aromatic amino acid metabolic process
GO:0098869 cellular oxidant detoxification
GO:1990748 cellular detoxification
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
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:1fw1, PDBe:1fw1, PDBj:1fw1
PDBsum1fw1
PubMed11327815
UniProtO43708|MAAI_HUMAN Maleylacetoacetate isomerase (Gene Name=GSTZ1)

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