Structure of PDB 8qgw Chain D Binding Site BS02

Receptor Information

>8qgw Chain D (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 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

PDB chain

8qgw Chain D 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	8qgw Structures of 3-acetylpyridine adenine dinucleotide and ADP-ribose bound to the electron input module of respiratory complex I.
Resolution	1.6 Å
Binding residue (original residue number in PDB)	G65 G67 K76 N92 E95 Y180 G183 E184 E185 V218 N219 N220 T223
Binding residue (residue number reindexed from 1)	G64 G66 K75 N91 E94 Y179 G182 E183 E184 V217 N218 N219 T222
Annotation score	1

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

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