Structure of PDB 4eo3 Chain A Binding Site BS01
Receptor Information
>4eo3 Chain A (length=321) Species:
2336
(Thermotoga maritima) [
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ARVKHFELLTDEGKTFTHVDLYGKYTILFFFPKAGTSGSTREAVEFSREN
FEKAQVVGISRDSVEALKRFKEKNDLKVTLLSDPEGILHEFFNVLENGKT
VRSTFLIDRWGFVRKEWRRVKVEGHVQEVKEALDRLIEEDLSLNKHIEWR
RARRALKKDRVPREELELLIKAAHLAPSCMNNQPWRFVVVDEEELLKKIH
EALPGGNYWMKNAPALIAVHSKKDFDCALPDNRDYFLFDTGLAVGNLLVQ
ATQMGLVAHPVAGYDPVKVKEILKIPEDHVLITLIAVGYLGDESELSEKH
RELERSERVRKELSEIVRWNL
Ligand information
Ligand ID
FMN
InChI
InChI=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
InChIKey
FVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01
N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
Formula
C17 H21 N4 O9 P
Name
FLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBL
CHEMBL1201794
DrugBank
DB03247
ZINC
ZINC000003831425
PDB chain
4eo3 Chain A Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
4eo3
In the absence of thioredoxins, what are the reductants for peroxiredoxins in Thermotoga maritima?
Resolution
1.649 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 score
4
Binding affinity
MOAD
: 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
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Biological Process
External links
PDB
RCSB:4eo3
,
PDBe:4eo3
,
PDBj:4eo3
PDBsum
4eo3
PubMed
22866991
UniProt
Q9WYL7
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