Structure of PDB 7lj1 Chain G Binding Site BS01

Receptor Information
>7lj1 Chain G (length=182) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSGNAKIGHPAPNFKATAVMPDGQFKDISLSDYKGKYVVFFFYPLDFTFV
CPTEIIAFSDRAEEFKKLNSQVIGASVDSHFVHLAWVNTPKKQGGLGPMN
IPLVSDPKRTIAQDYGVLKADEGISFRGLFIIDDKGILRQITVNDLPVGR
SVDETLRLVQAFQFTDKHGEVSPAGWKPGSDT
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain7lj1 Chain g Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7lj1 Specificity of Human Sulfiredoxin for Reductant and Peroxiredoxin Oligomeric State.
Resolution2.97 Å
Binding residue
(original residue number in PDB)		C52 K93 G95
Binding residue
(residue number reindexed from 1)		C51 K92 G94
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.1.24: thioredoxin-dependent peroxiredoxin.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0004601 peroxidase activity
GO:0005515 protein binding
GO:0008379 thioredoxin peroxidase activity
GO:0016209 antioxidant activity
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0045296 cadherin binding
GO:0051920 peroxiredoxin activity
GO:0140824 thioredoxin-dependent peroxiredoxin activity
Biological Process
GO:0000302 response to reactive oxygen species
GO:0001501 skeletal system development
GO:0006979 response to oxidative stress
GO:0007249 canonical NF-kappaB signal transduction
GO:0008283 cell population proliferation
GO:0019430 removal of superoxide radicals
GO:0030101 natural killer cell activation
GO:0032872 regulation of stress-activated MAPK cascade
GO:0033554 cellular response to stress
GO:0034101 erythrocyte homeostasis
GO:0042267 natural killer cell mediated cytotoxicity
GO:0042744 hydrogen peroxide catabolic process
GO:0045321 leukocyte activation
GO:0045454 cell redox homeostasis
GO:0048144 fibroblast proliferation
GO:1901222 regulation of non-canonical NF-kappaB signal transduction
Cellular Component
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0042470 melanosome
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:7lj1, PDBe:7lj1, PDBj:7lj1
PDBsum7lj1
PubMed34208049
UniProtQ06830|PRDX1_HUMAN Peroxiredoxin-1 (Gene Name=PRDX1)

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