Structure of PDB 8qh7 Chain D Binding Site BS03

Receptor Information
>8qh7 Chain D (length=417) 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
LIRQTLEKFPEEWEKYR
Ligand information
Ligand IDAP0
InChIInChI=1S/C22H30N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2,4-5,8-9,12-13,15-18,21-22,30-33H,3,6-7H2,1H3,(H,34,35)(H,36,37)(H2,23,24,25)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1
InChIKeyCIWXCGUGRDQCHH-RBEMOOQDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
ACDLabs 12.01Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=C(CC=C3)C(C)=O)C(O)C2O)C(O)C1O
OpenEye OEToolkits 2.0.7CC(=O)C1=CN(C=CC1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O
OpenEye OEToolkits 2.0.7CC(=O)C1=CN(C=CC1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O
CACTVS 3.385CC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
FormulaC22 H30 N6 O14 P2
NameACETYL PYRIDINE ADENINE DINUCLEOTIDE, REDUCED
ChEMBL
DrugBank
ZINCZINC000150348266
PDB chain8qh7 Chain D Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8qh7 Structures of 3-acetylpyridine adenine dinucleotide and ADP-ribose bound to the electron input module of respiratory complex I.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		G67 G68 A69 F71 K76 E95 E97 Y180 E185 Y205
Binding residue
(residue number reindexed from 1)		G66 G67 A68 F70 K75 E94 E96 Y179 E184 Y204
Annotation score4
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:8qh7, PDBe:8qh7, PDBj:8qh7
PDBsum8qh7
PubMed38503292
UniProtO66841|NUOF_AQUAE NADH-quinone oxidoreductase subunit F (Gene Name=nuoF)

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