Structure of PDB 8ca3 Chain D Binding Site BS02

Receptor Information
>8ca3 Chain D (length=430) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARQWQPDIEWAEQFSGAVMYPSKETAHWKPPPWNDVDILKEKAVTNMTLN
FGPQHPAAHGVLRLVLELSGEMVRKCDPHIGLLHRGTEKLIEYKTYLQAL
PYFDRLDYVSMMCNEQAYSIAVEKLLNIQPPPRAQWIRVLFGEITRILNH
IMAVTTHALDIGAMTPFFWMFEEREKMFEFYERVSGARMHAAYIRPGGVH
QDLPLGLLDDIYEFSKNFSLRIDEVEEMLTNNRIWRNRTVDIGVVTAEDA
LNYGFSGVMLRGSGIQWDLRKTQPYDVYDQVEFDVPIGSRGDCYDRYLCR
VEEMRQSLRIIEQCLNKMPPGEIKVDDAKVSPPKRAEMKTSMESLIHHFK
LYTEGYQVPPGATYTAIEAPKGEFGVYLVSDGSSRPYRCKIKAPGFAHLA
GLDKMSKGHMLADVVAIIGTQDIVFGEIDR
Ligand information
Ligand IDUQ9
InChIInChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24-,42-26+,43-28+,44-30+,45-32-,46-34+,47-36+,48-38+
InChIKeyUUGXJSBPSRROMU-YJKFELPISA-N
SMILES
SoftwareSMILES
CACTVS 3.341COC1=C(OC)C(=O)C(=C(C)C1=O)C/C=C(C)/CC\C=C(C)\CC/C=C(C)/CC\C=C(C)/CC/C=C(C)/CC\C=C(C)\CC/C=C(C)/CC\C=C(C)/CCC=C(C)C
CACTVS 3.341COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
OpenEye OEToolkits 1.5.0CC1=C(C(=O)C(=C(C1=O)OC)OC)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(\C)/CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(\C)/CCC=C(C)C
ACDLabs 10.04O=C1C(=C(C(=O)C(OC)=C1OC)C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC/C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC/C=C(/C)CC\C=C(/C)C
OpenEye OEToolkits 1.5.0CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
FormulaC54 H82 O4
NameUbiquinone-9;
2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14Z,18E,22E,26E,30Z)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18 ,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione
ChEMBL
DrugBank
ZINCZINC000098209509
PDB chain8ca3 Chain H Residue 401 [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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PDB8ca3 Cryo-EM structure NDUFS4 knockout complex I from Mus musculus heart (Class 2).
Resolution3.2 Å
Binding residue
(original residue number in PDB)		L159 M164 F167
Binding residue
(residue number reindexed from 1)		L159 M164 F167
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.2: NADH:ubiquinone reductase (H(+)-translocating).
Gene Ontology
Molecular Function
GO:0003954 NADH dehydrogenase activity
GO:0005515 protein binding
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0016491 oxidoreductase activity
GO:0016651 oxidoreductase activity, acting on NAD(P)H
GO:0019826 oxygen sensor activity
GO:0031625 ubiquitin protein ligase binding
GO:0046872 metal ion binding
GO:0048038 quinone binding
GO:0051287 NAD binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006120 mitochondrial electron transport, NADH to ubiquinone
GO:0009060 aerobic respiration
GO:0022008 neurogenesis
GO:0032981 mitochondrial respiratory chain complex I assembly
GO:0042063 gliogenesis
GO:0042775 mitochondrial ATP synthesis coupled electron transport
GO:0042776 proton motive force-driven mitochondrial ATP synthesis
GO:0061351 neural precursor cell proliferation
GO:0071453 cellular response to oxygen levels
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005654 nucleoplasm
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0045271 respiratory chain complex I

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8ca3, PDBe:8ca3, PDBj:8ca3
PDBsum8ca3
PubMed38177503
UniProtQ91WD5|NDUS2_MOUSE NADH dehydrogenase [ubiquinone] iron-sulfur protein 2, mitochondrial (Gene Name=Ndufs2)

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