Structure of PDB 9fea Chain A Binding Site BS01
Receptor Information
>9fea Chain A (length=156) Species:
224324
(Aquifex aeolicus VF5) [
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EFEFPEELKTKLQEHINYFPKKRQAILLCLHEIQNYYGYIPPESLKPLAD
MLELPLNHVEGVVAFYDMFDREDKAKYRIRVCVSIVCHLMGTNKLLKALE
NILGIKPGEVTPDGKFKIVPVQCLGACSEAPVFMVNDDEYKFESEVQLNE
ILSRYT
Ligand information
Ligand ID
FES
InChI
InChI=1S/2Fe.2S
InChIKey
NIXDOXVAJZFRNF-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
[Fe]1S[Fe]S1
CACTVS 3.341
OpenEye OEToolkits 1.5.0
S1[Fe]S[Fe]1
Formula
Fe2 S2
Name
FE2/S2 (INORGANIC) CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain
9fea Chain A Residue 201 [
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Receptor-Ligand Complex Structure
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PDB
9fea
Structural robustness of the NADH binding site in NADH:ubiquinone oxidoreductase (complex I).
Resolution
1.66 Å
Binding residue
(original residue number in PDB)
C86 V90 C91 C127 L128 G129 A130 C131
Binding residue
(residue number reindexed from 1)
C82 V86 C87 C123 L124 G125 A126 C127
Annotation score
1
Gene Ontology
Molecular Function
GO:0003954
NADH dehydrogenase activity
GO:0046872
metal ion binding
GO:0048038
quinone binding
GO:0051537
2 iron, 2 sulfur cluster binding
Cellular Component
GO:0045271
respiratory chain complex I
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Molecular Function
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Cellular Component
External links
PDB
RCSB:9fea
,
PDBe:9fea
,
PDBj:9fea
PDBsum
9fea
PubMed
38960077
UniProt
O66842
|NUOE_AQUAE NADH-quinone oxidoreductase subunit E (Gene Name=nuoE)
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