Structure of PDB 8qll Chain B Binding Site BS01

Receptor Information
>8qll Chain B (length=236) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARSLGKGSAPPGPVPEGQIRVYSMRFCPFAQRTLMVLKAKGIRHEIININ
LKNKPEWFFEKNPFGLVPVLENTQGHLITESVITCEYLDEAYPEKKLFPD
DPYEKACQKMTFELFSKVPSLVTSFIRAKRKEDHPGIKEELKKEFSKLEE
AMANKRTAFFGGNSLSMIDYLIWPWFQRLEALELNECIDHTPKLKLWMAT
MQEDPVASSHFIDAKTYRDYLSLYLQDSPEACDYGL
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 chain8qll Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8qll Rattus norvegicus Glutathione Transferase Omega 1 Localization in Oral Tissues and Interactions with Food Phytochemicals.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		C32 F34 L56 K59 L71 V72 E85 S86
Binding residue
(residue number reindexed from 1)		C27 F29 L51 K54 L66 V67 E80 S81
Annotation score4
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016491 oxidoreductase activity
GO:0016740 transferase activity
GO:0045174 glutathione dehydrogenase (ascorbate) activity
GO:0050610 methylarsonate reductase activity
Biological Process
GO:0006749 glutathione metabolic process
GO:0010880 regulation of release of sequestered calcium ion into cytosol by sarcoplasmic reticulum
GO:0019852 L-ascorbic acid metabolic process
GO:0019853 L-ascorbic acid biosynthetic process
GO:0042178 xenobiotic catabolic process
GO:0071243 cellular response to arsenic-containing substance
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005604 basement membrane
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0030424 axon
GO:0031965 nuclear membrane
GO:0044297 cell body

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8qll, PDBe:8qll, PDBj:8qll
PDBsum8qll
PubMed38441878
UniProtQ9Z339|GSTO1_RAT Glutathione S-transferase omega-1 (Gene Name=Gsto1)

[Back to BioLiP]