Structure of PDB 4rqr Chain A Binding Site BS01

Receptor Information
>4rqr Chain A (length=107) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTAQEFVNCKIQPGKVVVFIKPTCPYCRRAQEILSQLPIKQGLLEFVDIT
ATNHTNEIQDYLQQLTGARTVPRVFIGKDCIGGCSDLVSLQQSGELLTRL
KQIGALQ
Ligand information
Ligand IDCOM
InChIInChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)
InChIKeyZNEWHQLOPFWXOF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[S](=O)(=O)CCS
OpenEye OEToolkits 1.5.0C(CS(=O)(=O)O)S
ACDLabs 10.04O=S(=O)(O)CCS
FormulaC2 H6 O3 S2
Name1-THIOETHANESULFONIC ACID
ChEMBLCHEMBL1098319
DrugBankDB09110
ZINCZINC000003831040
PDB chain4rqr Chain A Residue 202 [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]
PDB4rqr Cysteine Specific Targeting of the Functionally Distinct Peroxiredoxin and Glutaredoxin Proteins by the Investigational Disulfide BNP7787.
Resolution1.08 Å
Binding residue
(original residue number in PDB)		Y24 C82 S83
Binding residue
(residue number reindexed from 1)		Y26 C84 S85
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0015038 glutathione disulfide oxidoreductase activity
GO:0017080 sodium channel regulator activity
Biological Process
GO:0015949 nucleobase-containing small molecule interconversion
GO:0045838 positive regulation of membrane potential
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4rqr, PDBe:4rqr, PDBj:4rqr
PDBsum4rqr
PubMed25793542
UniProtP35754|GLRX1_HUMAN Glutaredoxin-1 (Gene Name=GLRX)

[Back to BioLiP]