Structure of PDB 6hl4 Chain B Binding Site BS02

Receptor Information

>6hl4 Chain B (length=416) Species: 224324 (Aquifex aeolicus VF5) [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
IRQTLEKFPEEWEKYR

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

6hl4 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	6hl4 A mechanism to prevent production of reactive oxygen species by Escherichia coli respiratory complex I.
Resolution	2.06 Å
Binding residue (original residue number in PDB)	G65 G67 K76 N92 D94 E95 Y180 G183 E184 V218 N219 N220 T223
Binding residue (residue number reindexed from 1)	G63 G65 K74 N90 D92 E93 Y178 G181 E182 V216 N217 N218 T221
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:6hl4, PDBe:6hl4, PDBj:6hl4
PDBsum	6hl4
PubMed	31186428
UniProt	O66841\|NUOF_AQUAE NADH-quinone oxidoreductase subunit F (Gene Name=nuoF)

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