Structure of PDB 4pxo Chain B Binding Site BS01

Receptor Information
>4pxo Chain B (length=214) Species: 272630 (Methylorubrum extorquens AM1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKMYGNWRSAAAFRVRIALNLKGIAYEEVFLDLDAGDQHKPDFLAINPQG
AVPALFDGDGPPLTQSLAILDYLEETRTGVPLLPEEPRARARARSLAQVV
ACDTHPLYVPRVRTFLMENYGLPRERMLEFLRNAFITGLKTLETRLSNEA
GTGRFCQGDAVSHADLCLISLWVGTGIFGIDTAAYPTVKRISEEVLALDA
VARAHPLRQPGAPA
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 chain4pxo Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pxo Crystal structure of glutathione s-transferase zeta from Methylobacterium extorquens (TARGET EFI-507068)
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S9 A11 Q38 A51 V52 Q65 S66 H105 P110 R111
Binding residue
(residue number reindexed from 1)		S9 A11 Q38 A51 V52 Q65 S66 H105 P110 R111
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:0016034 maleylacetoacetate isomerase activity
GO:0016740 transferase activity
GO:0016853 isomerase activity
Biological Process
GO:0006559 L-phenylalanine catabolic process
GO:0006749 glutathione metabolic process
GO:0009072 aromatic amino acid metabolic 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:4pxo, PDBe:4pxo, PDBj:4pxo
PDBsum4pxo
PubMed
UniProtC5ATQ9

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