Structure of PDB 2b6f Chain A Binding Site BS01

Receptor Information
>2b6f Chain A (length=121) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAPEGPGPSGGAQGGSIHSGRIAAVHNVPLSVLIRPLPSVLDPAKVQSLV
DTIREDPDSVPPIDVLWIKGAQGGDYFYSFGGCHRYAAYQQLQRETIPAK
LVQSTLSDLRVYLGASTPDLQ
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 chain2b6f Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2b6f Mutagenesis and Modeling of the Peroxiredoxin (Prx) Complex with the NMR Structure of ATP-Bound Human Sulfiredoxin Implicate Aspartate 187 of Prx I as the Catalytic Residue in ATP Hydrolysis
ResolutionN/A
Binding residue
(original residue number in PDB)		S64 T68 G97 G98 C99 H100 R101
Binding residue
(residue number reindexed from 1)		S48 T52 G81 G82 C83 H84 R85
Annotation score5
Enzymatic activity
Enzyme Commision number 1.8.98.2: sulfiredoxin.
Gene Ontology
Molecular Function
GO:0032542 sulfiredoxin activity

View graph for
Molecular Function
External links
PDB RCSB:2b6f, PDBe:2b6f, PDBj:2b6f
PDBsum2b6f
PubMed17176052
UniProtQ9BYN0|SRXN1_HUMAN Sulfiredoxin-1 (Gene Name=SRXN1)

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