Structure of PDB 4pol Chain A Binding Site BS02

Receptor Information
>4pol Chain A (length=106) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TMVKQIESKTAFQKALKAAGDKLVVVDFSATWCGPCKMIKPFFHSLSEKY
SNVIFLEVDVDDCQDVASECEVKCMPTFQFFKKGQKVGEFSGANKKKLEA
TINKLV
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 chain4pol Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pol BNP7787 Forms Novel Covalent Adducts on Human Thioredoxin and Modulates Thioredoxin Activity
Resolution2.8 Å
Binding residue
(original residue number in PDB)		E6 S7 D61 C62
Binding residue
(residue number reindexed from 1)		E7 S8 D62 C63
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C32 G33 P34 C35
Catalytic site (residue number reindexed from 1) C33 G34 P35 C36
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0005515 protein binding
GO:0015035 protein-disulfide reductase activity
GO:0042803 protein homodimerization activity
GO:0047134 protein-disulfide reductase (NAD(P)H) activity
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0009314 response to radiation
GO:0033138 positive regulation of peptidyl-serine phosphorylation
GO:0043388 positive regulation of DNA binding
GO:0045454 cell redox homeostasis
GO:0046826 negative regulation of protein export from nucleus
GO:0051897 positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction
GO:0061692 cellular detoxification of hydrogen peroxide
GO:0071731 response to nitric oxide
GO:2000170 positive regulation of peptidyl-cysteine S-nitrosylation
Cellular Component
GO:0005576 extracellular region
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4pol, PDBe:4pol, PDBj:4pol
PDBsum4pol
PubMed
UniProtP10599|THIO_HUMAN Thioredoxin (Gene Name=TXN)

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