Structure of PDB 4eo3 Chain B Binding Site BS02

Receptor Information
>4eo3 Chain B (length=321) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARVKHFELLTDEGKTFTHVDLYGKYTILFFFPKAGTSGSTREAVEFSREN
FEKAQVVGISRDSVEALKRFKEKNDLKVTLLSDPEGILHEFFNVLENGKT
VRSTFLIDRWGFVRKEWRRVKVEGHVQEVKEALDRLIEEDLSLNKHIEWR
RARRALKKDRVPREELELLIKAAHLAPSCMNNQPWRFVVVDEEELLKKIH
EALPGGNYWMKNAPALIAVHSKKDFDCALPDNRDYFLFDTGLAVGNLLVQ
ATQMGLVAHPVAGYDPVKVKEILKIPEDHVLITLIAVGYLGDESELSEKH
RELERSERVRKELSEIVRWNL
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain4eo3 Chain B Residue 401 [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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PDB4eo3 In the absence of thioredoxins, what are the reductants for peroxiredoxins in Thermotoga maritima?
Resolution1.649 Å
Binding residue
(original residue number in PDB)		R151 R152 A153 R155 N208 W210 H260 P261 V262 A263 G264 R309 R311
Binding residue
(residue number reindexed from 1)		R150 R151 A152 R154 N207 W209 H259 P260 V261 A262 G263 R308 R310
Annotation score4
Binding affinityMOAD: Kd=68nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016209 antioxidant activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0098869 cellular oxidant detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4eo3, PDBe:4eo3, PDBj:4eo3
PDBsum4eo3
PubMed22866991
UniProtQ9WYL7

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