Structure of PDB 4q5f Chain D Binding Site BS01

Receptor Information
>4q5f Chain D (length=206) Species: 6253 (Ascaris suum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPQYKLTYFDIRGLGEGARLIFHQAGVKFEDNRLKREDWPALKPKTPFGQ
LPLLEVDGEVLAQSAAIYRYLGRQFGLAGKTPMEEAQVDSIFDQFKDFMA
ELRPCFRVLAGFEEGDKEKVLKEVAVPARDKHLPLLEKFLAKSGSEYMVG
KSVTWADLVITDSLASWESLIPDFLSGHLQLKKYIEHVRELPNIKKWIAE
RPKTPY
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 chain4q5f Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4q5f Crystal Structure of the Glutathione S-transferase from Ascaris lumbricoides
Resolution2.448 Å
Binding residue
(original residue number in PDB)		F9 L14 W39 K43 Q50 L51 Q63 S64
Binding residue
(residue number reindexed from 1)		F9 L14 W39 K43 Q50 L51 Q63 S64
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) L109
Catalytic site (residue number reindexed from 1) L109
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0004602 glutathione peroxidase activity
GO:0016740 transferase activity
Biological Process
GO:0006749 glutathione metabolic process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm
GO:0005903 brush border

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4q5f, PDBe:4q5f, PDBj:4q5f
PDBsum4q5f
PubMed
UniProtP46436|GST1_ASCSU Glutathione S-transferase 1 (Gene Name=GST1)

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