Structure of PDB 6hl3 Chain D Binding Site BS01

Receptor Information
>6hl3 Chain D (length=417) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYPAIPRIYAETTLNMLLKRAKKPRVHSIDEYLKDGGYQALEKALNMSPE
EIIDWVDKSTLRGRGGAGFPTGKKWKFAVQNPGPRYFICNADESEPGTFK
DRIIIERDPHLLIEGIIISSYAIGANEAYIYIRGEYPAGYYILRDAIEEA
KKKGFLGKNILGSGFDLEIYVARGAGAYICGEETALIESLEGKRGHPRLK
PPYPVQKGLWGKPTVVNNVETIANVPFIISMGWEEYRYIGPSDYAGPKLF
PVSGKVKKPGVYELPMNTTLREVIFKYAGGTLGNKKVKAVFSGALDCFSS
EELDIPMDYSPLGFGGTGTVIVLTEEDDIVEAALKIAEFYEHETCGQCTP
CRVGCYEQANLLEKIYKGEATEQDWEGFDFVNRNIQPTSICGLGAVAGRL
IRQTLEKFPEEWEKYRK
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 chain6hl3 Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hl3 A mechanism to prevent production of reactive oxygen species by Escherichia coli respiratory complex I.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		I181 P199 T346 C347 G348 Q349 C350 C353 S391 I392 C393 G396
Binding residue
(residue number reindexed from 1)		I179 P197 T344 C345 G346 Q347 C348 C351 S389 I390 C391 G394
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.-
Gene Ontology
Molecular Function
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0010181 FMN binding
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:6hl3, PDBe:6hl3, PDBj:6hl3
PDBsum6hl3
PubMed31186428
UniProtO66841|NUOF_AQUAE NADH-quinone oxidoreductase subunit F (Gene Name=nuoF)

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