Structure of PDB 7q5y Chain C Binding Site BS01

Receptor Information
>7q5y Chain C (length=419) 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
LKPPYPVQKGLWGKPTVVNNVETIANVPFIISMGWEEYRYIGPSDYAGPK
LFPVSGKVKKPGVYELPMNTTLREVIFKYAGGTLGNKKVKAVFSGALDCF
SSEELDIPMDYSPLGFGGTGTVIVLTEEDDIVEAALKIAEFYEHETCGQC
TPCRVGCYEQANLLEKIYKGEATEQDWEGFDFVNRNIQPTSICGLGAVAG
RLIRQTLEKFPEEWEKYRK
Ligand information
Ligand IDFMN
InChIInChI=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
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain7q5y Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7q5y Structure of NADH:ubichinon oxidoreductase (complex I) of the hyperthermophilic eubacterium Aquifex aeolicus
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G65 G67 K76 N92 E95 Y180 G183 E184 V218 N219 N220 T223
Binding residue
(residue number reindexed from 1)		G65 G67 K76 N92 E95 Y180 G183 E184 V218 N219 N220 T223
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7q5y, PDBe:7q5y, PDBj:7q5y
PDBsum7q5y
PubMed
UniProtO66841|NUOF_AQUAE NADH-quinone oxidoreductase subunit F (Gene Name=nuoF)

[Back to BioLiP]