Structure of PDB 9fe7 Chain B Binding Site BS02
Receptor Information
>9fe7 Chain B (length=417) Species:
224324
(Aquifex aeolicus VF5) [
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RSYPAIPRIYAETTLNMLLKRAKKPRVHSIDEYLKDGGYQALEKALNMSP
EEIIDWVDKSTLRGRGGAGFPTGKKWKFAVQNPGPRYFICNADESEPGTF
KDRIIIERDPHLLIEGIIISSYAIGANEAYIYIRGEYPAGYYILRDAIEE
AKKKGFLGKNILGSGFDLEIYVARGAGAYICGEETALIESLEGKRGHPRL
KPPYPVQKGLWGKPTVVNNVETIANVRFIISMGWEEYRYIGPSDYAGPKL
FPVSGKVKKPGVYELPMNTTLREVIFKYAGGTLGNKKVKAVFSGALDCFS
SEELDIPMDYSPLGFGGTGTVIVLTEEDDIVEAALKIAEFYEHETCGQCT
PCRVGCYEQANLLEKIYKGEATEQDWEGFDFVNRNIQPTSICGLGAVAGR
LIRQTLEKFPEEWEKYR
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
9fe7 Chain B Residue 502 [
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Receptor-Ligand Complex Structure
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PDB
9fe7
Structural robustness of the NADH binding site in NADH:ubiquinone oxidoreductase (complex I).
Resolution
2.28 Å
Binding residue
(original residue number in PDB)
G65 R66 G67 K76 N92 E95 Y180 G183 E184 E185 V218 N219 N220 T223
Binding residue
(residue number reindexed from 1)
G64 R65 G66 K75 N91 E94 Y179 G182 E183 E184 V217 N218 N219 T222
Annotation score
1
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:9fe7
,
PDBe:9fe7
,
PDBj:9fe7
PDBsum
9fe7
PubMed
38960077
UniProt
O66841
|NUOF_AQUAE NADH-quinone oxidoreductase subunit F (Gene Name=nuoF)
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