Structure of PDB 4png Chain A Binding Site BS01

Receptor Information
>4png Chain A (length=221) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLILYGLEASPPVRAVKLTLAALEVPYEFVEVNTRAKENFSEEFLKKNPQ
HTVPTLEDDGHYIWDSHAIIAYLVSKYGKTDSLYPKDLLQRAVVDQRLHF
ESGVIFANALRSITKPLFAGKQTMIPKERYDAIIEVYDFLEKFLAGNDYV
AGNQLTIADFSIISTVSSLEVFVKVDTTKYPRIAAWFKRLQKLPYYEEAN
GNGARTFESFIREYNFTFASN
Ligand information
Ligand IDGSF
InChIInChI=1S/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/t5-,6-/m0/s1
InChIKeyDMAPAHUEYHXRFI-WDSKDSINSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5C(CC(=O)N[C@@H](C[S@@](=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
OpenEye OEToolkits 1.7.5C(CC(=O)NC(CS(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N
CACTVS 3.385N[C@@H](CCC(=O)N[C@@H](C[S](O)=O)C(=O)NCC(O)=O)C(O)=O
ACDLabs 10.04O=C(NC(C(=O)NCC(=O)O)CS(=O)O)CCC(C(=O)O)N
CACTVS 3.385N[CH](CCC(=O)N[CH](C[S](O)=O)C(=O)NCC(O)=O)C(O)=O
FormulaC10 H17 N3 O8 S
NameL-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE;
GLUTATHIONE SULFINATE
ChEMBL
DrugBankDB04700
ZINCZINC000012504471
PDB chain4png Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4png Comparison of epsilon- and delta-class glutathione S-transferases: the crystal structures of the glutathione S-transferases DmGSTE6 and DmGSTE7 from Drosophila melanogaster.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		S12 P14 T36 N41 H53 T54 V55 D67 S68 H69 F108
Binding residue
(residue number reindexed from 1)		S10 P12 T34 N39 H51 T52 V53 D65 S66 H67 F106
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S12
Catalytic site (residue number reindexed from 1) S10
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004364 glutathione transferase activity
GO:0004602 glutathione peroxidase activity
GO:0005515 protein binding
GO:0016740 transferase activity
Biological Process
GO:0006749 glutathione metabolic process
GO:0098869 cellular oxidant detoxification
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:4png, PDBe:4png, PDBj:4png
PDBsum4png
PubMed26457432
UniProtA1ZB72

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