Structure of PDB 8esz Chain 3 Binding Site BS01

Receptor Information
>8esz Chain 3 (length=117) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFSIIFIALLILLITTIVMFLASILSKKALIDREKSSPFECGFDPKSSSR
LPFSLRFFLITIIFLIFDVEIALILPMIIIMKYSNIMIWTITSIIFILIL
LIGLYHEWNQGMLNWSN
Ligand information
Ligand IDWSF
InChIInChI=1S/C26H51O8P/c1-5-7-9-11-12-14-15-17-25(27)31-21-24(34-26(28)18-16-13-10-8-6-2)22-33-35(29,30)32-20-19-23(3)4/h23-24H,5-22H2,1-4H3,(H,29,30)/t24-/m1/s1
InChIKeyIMPGTAQAVHSDIP-XMMPIXPASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCC(C)C)OC(=O)CCCCCCC
CACTVS 3.385CCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCC(C)C)OC(=O)CCCCCCC
CACTVS 3.385CCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCC(C)C)OC(=O)CCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCC(C)C)OC(=O)CCCCCCC
ACDLabs 12.01O=C(OC(COP(O)(=O)OCCC(C)C)COC(=O)CCCCCCCCC)CCCCCCC
FormulaC26 H51 O8 P
Name(2R)-3-{[(S)-hydroxy(3-methylbutoxy)phosphoryl]oxy}-2-(octanoyloxy)propyl decanoate
ChEMBL
DrugBank
ZINC
PDB chain8esz Chain 6 Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8esz Resting mitochondrial complex I from Drosophila melanogaster adopts a helix-locked state.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		M1 I4 I5
Binding residue
(residue number reindexed from 1)		M1 I4 I5
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:0006120 mitochondrial electron transport, NADH to ubiquinone
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0016020 membrane
GO:0031966 mitochondrial 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:8esz, PDBe:8esz, PDBj:8esz
PDBsum8esz
PubMed36952377
UniProtP18930|NU3M_DROME NADH-ubiquinone oxidoreductase chain 3 (Gene Name=mt:ND3)

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