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Receptor Information

>8qhk 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]

RSYPAIPRIYAETTLNMLLKRAKKPRVHSIDEYLKDGGYQALEKALNMSP
EEIIDWVDKSTLRGRGGAGFPTGKKWKFAVQNPGPRYFICNADESEPGTF
KDRIIIERDPHLLIEGIIISSYAIGANEAYIYIRGEYPAGYYILRDAIEE
AKKKGFLGKNILGSGFDLEIYVARGAGAYICGEETALIESLEGKRGHPRL
KPPYPVQKGLWGKPTVVNNVETIANVPFIISMGWEEYRYIGPSDYAGPKL
FPVSGKVKKPGVYELPMNTTLREVIFKYAGGTLGNKKVKAVFSGALDCFS
SEELDIPMDYSPLGFGGTGTVIVLTEEDDIVEAALKIAEFYEHETCGQCT
PCRVGCYEQANLLEKIYKGEATEQDWEGFDFVNRNIQPTSICGLGAVAGR
LIRQTLEKFPEEWEKYRK

Ligand ID

FNR

InChI

InChI=1S/C17H23N4O9P/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/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1

InChIKey

YTNIXZGTHTVJBW-SCRDCRAPSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
CACTVS 3.385	Cc1cc2NC3=C(NC(=O)NC3=O)N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
ACDLabs 12.01	c23N(C=1NC(=O)NC(=O)C=1Nc2cc(C)c(C)c3)CC(O)C(O)C(O)COP(O)(=O)O

Formula

C17 H23 N4 O9 P

Name

1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL;
TWO ELECTRON REDUCED FLAVIN MONONUCLEOTIDE

ChEMBL

DrugBank

ZINC

PDB chain

8qhk Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8qhk Structures of 3-acetylpyridine adenine dinucleotide and ADP-ribose bound to the electron input module of respiratory complex I.
Resolution	1.95 Å
Binding residue (original residue number in PDB)	G65 G67 K76 N92 D94 E95 G183 E184 N219 N220 T223
Binding residue (residue number reindexed from 1)	G64 G66 K75 N91 D93 E94 G182 E183 N218 N219 T222
Annotation score	1

Enzyme Commision number

7.1.1.-

	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

PDB	RCSB:8qhk, PDBe:8qhk, PDBj:8qhk
PDBsum	8qhk
PubMed	38503292
UniProt	O66841\|NUOF_AQUAE NADH-quinone oxidoreductase subunit F (Gene Name=nuoF)

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Structure of PDB 8qhk Chain B Binding Site BS02