Structure of PDB 9fil Chain B Binding Site BS01

Receptor Information
>9fil Chain B (length=418) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRSYPAIPRIYAETTLNMLLKRAKKPRVHSIDEYLKDGGYQALEKALNMS
PEEIIDWVDKSTLRGRGGAGFPTGKKWKFAVQNPGPRYFICNADESEPGT
FKDRIIIERDPHLLIEGIIISSYAIGANEAYIYIRGEYPAGYYILRDAIE
EAKKKGFLGKNILGSGFDLEIYVARGAGAYICGEETALIESLEGKRGHPR
LKPPYPVQKGLWGKPTVVNNVKTIANVPFIISMGWEEYRYIGPSDYAGPK
LFPVSGKVKKPGVYELPMNTTLREVIFKYAGGTLGNKKVKAVFSGALDCF
SSEELDIPMDYSPLGFGGTGTVIVLTEEDDIVEAALKIAEFYEHETCGQC
TPCRVGCYEQANLLEKIYKGEATEQDWEGFDFVNRNIQPTSICGLGAVAG
RLIRQTLEKFPEEWEKYR
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain9fil Chain B Residue 501 [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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PDB9fil Structural robustness of the NADH binding site in NADH:ubiquinone oxidoreductase (complex I).
Resolution2.54 Å
Binding residue
(original residue number in PDB)		P199 T346 C347 G348 Q349 C350 C353 I392 C393 G396
Binding residue
(residue number reindexed from 1)		P199 T346 C347 G348 Q349 C350 C353 I392 C393 G396
Annotation score1
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
GO:0048038 quinone binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:1902600 proton transmembrane transport

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Molecular Function
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Biological Process
External links
PDB RCSB:9fil, PDBe:9fil, PDBj:9fil
PDBsum9fil
PubMed38960077
UniProtO66841|NUOF_AQUAE NADH-quinone oxidoreductase subunit F (Gene Name=nuoF)

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