Structure of PDB 9fij Chain A Binding Site BS01

Receptor Information
>9fij Chain A (length=155) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FEFPEELKTKLQEHINYFPKKRQAILLCLHEIQNYYGYIPPESLKPLADM
LELPLNHVEGVVAFYDMFDREDKAKYRIRVCVSIVCHLMGTNKLLKALEN
ILGIKPGEVTPDGKFKIVPVQCLGACSEAPVFMVNDDEYKFESEVQLNEI
LSRYT
Ligand information
Ligand IDFES
InChIInChI=1S/2Fe.2S
InChIKeyNIXDOXVAJZFRNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[Fe]1S[Fe]S1
CACTVS 3.341
OpenEye OEToolkits 1.5.0		S1[Fe]S[Fe]1
FormulaFe2 S2
NameFE2/S2 (INORGANIC) CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain9fij Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9fij Structural robustness of the NADH binding site in NADH:ubiquinone oxidoreductase (complex I).
Resolution2.35 Å
Binding residue
(original residue number in PDB)		C86 V90 C91 C127 L128 C131
Binding residue
(residue number reindexed from 1)		C81 V85 C86 C122 L123 C126
Annotation score1
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:9fij, PDBe:9fij, PDBj:9fij
PDBsum9fij
PubMed38960077
UniProtO66842|NUOE_AQUAE NADH-quinone oxidoreductase subunit E (Gene Name=nuoE)

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