Structure of PDB 8ca5 Chain H Binding Site BS01

Receptor Information
>8ca5 Chain H (length=318) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFFINILTLLVPILIAMAFLTLVERKILGYMQLRKGPNIVGPYGILQPFA
DAMKLFMKEPMRPLTTSMSLFIIAPTLSLTLALSLWVPLPMPHPLINLNL
GILFILATSSLSVYSILWSGWASNSKYSLFGALRAVAQTISYEVTMAIIL
LSVLLMNGSYSLQTLITTQEHMWLLLPAWPMAMMWFISTLAETNRAPFDL
TEGESELVSGFNVEYAAGPFALFFMAEYTNIILMNALTTIIFLGPLYYIN
LPELYSTNFMMEALLLSSTFLWIRASYPRFRYDQLMHLLWKNFLPLTLAL
CMWHISLPIFTAGVPPYM
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 chain8ca5 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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PDB8ca5 Cryo-EM structure NDUFS4 knockout complex I from Mus musculus heart (Class 3).
Resolution3.9 Å
Binding residue
(original residue number in PDB)		A18 T21 D51 A52 L55 F224
Binding residue
(residue number reindexed from 1)		A18 T21 D51 A52 L55 F224
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.2: NADH:ubiquinone reductase (H(+)-translocating).
Gene Ontology
Molecular Function
GO:0008137 NADH dehydrogenase (ubiquinone) activity
Biological Process
GO:0001666 response to hypoxia
GO:0006120 mitochondrial electron transport, NADH to ubiquinone
GO:0009060 aerobic respiration
GO:0009410 response to xenobiotic stimulus
GO:0014070 response to organic cyclic compound
GO:0032981 mitochondrial respiratory chain complex I assembly
GO:0033194 response to hydroperoxide
GO:0042776 proton motive force-driven mitochondrial ATP synthesis
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0016020 membrane
GO:0030425 dendrite
GO:0031966 mitochondrial membrane
GO:0043025 neuronal cell body
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:8ca5, PDBe:8ca5, PDBj:8ca5
PDBsum8ca5
PubMed38177503
UniProtP03888|NU1M_MOUSE NADH-ubiquinone oxidoreductase chain 1 (Gene Name=Mtnd1)

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