Structure of PDB 4eo3 Chain B Binding Site BS01

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 A 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)		P178 S179 C180 N182 Y236 D240
Binding residue
(residue number reindexed from 1)		P177 S178 C179 N181 Y235 D239
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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