Structure of PDB 6rfr Chain 4 Binding Site BS01

Receptor Information
>6rfr Chain 4 (length=486) Species: 4952 (Yarrowia lipolytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFLTSILLSSLYLFNRILAWQGNVKHFYLFASNLLLLFIVVLYINFNTFS
NSFQFNFELFNSLNPFGLSNSDISNGLLFGIDGLSLTFILLTVLLIPLTL
LGNWYNINFNSNLYYTLVLAIGLVILLNFWALDYISFYILFEATLPLLFI
LIHIYGSSDSERASFYVLMFTLSGSLFMLLSIVVISIVLNTTNFINHNLF
VLSLDLQTIIWLGLFIAIMVKTPLFPIHVWLPVVHSESPLAGSMILAGLI
LKLALYAILRLLLPLLCEAQILYTPMIYIISLLTIILTSLATLRQIDLKV
IIAYSSISHMGIAILGVCSNTSLGIYGSIVLGVAHGFVSPALFLIVGGIL
YDRYHIRIVNYYKGLTTYMPQLATYIIILSFANIGTPLTGNFTGEFLSLQ
GGFIRNPIIGGISCISVLLAAIYQLKLTNKLTGGISSIYMHRTNDVTIRE
KFIMNILIISTLIIGICPQIMYNLLYWTVNNYIYII
Ligand information
Ligand IDLMN
InChIInChI=1S/C47H88O22/c1-3-5-7-9-11-13-15-17-19-47(20-18-16-14-12-10-8-6-4-2,25-62-43-39(60)35(56)41(29(23-50)66-43)68-45-37(58)33(54)31(52)27(21-48)64-45)26-63-44-40(61)36(57)42(30(24-51)67-44)69-46-38(59)34(55)32(53)28(22-49)65-46/h27-46,48-61H,3-26H2,1-2H3/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40+,41-,42-,43-,44-,45-,46-/m0/s1
InChIKeyMADJBYLAYPCCOO-XYPZXBMFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(CC(CCCCCCCCCC)(CCCCCCCCCC)COC2OC(CO)C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)C4OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O)CO
CACTVS 3.385CCCCCCCCCCC(CCCCCCCCCC)(CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O)CO[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
CACTVS 3.385CCCCCCCCCCC(CCCCCCCCCC)(CO[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)CO[C@H]3O[C@@H](CO)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.9.2CCCCCCCCCCC(CCCCCCCCCC)(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)COC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O
OpenEye OEToolkits 1.9.2CCCCCCCCCCC(CCCCCCCCCC)(CO[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO)O[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)O)CO[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O
FormulaC47 H88 O22
NameLauryl Maltose Neopentyl Glycol;
2,2-didecylpropane-1,3-bis-b-D-maltopyranoside
ChEMBL
DrugBank
ZINC
PDB chain6rfr Chain J Residue 202 [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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PDB6rfr High-resolution cryo-EM structures of respiratory complex I: Mechanism, assembly, and disease.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		L180 V184
Binding residue
(residue number reindexed from 1)		L180 V184
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:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0048039 ubiquinone binding
Biological Process
GO:0009060 aerobic respiration
GO:0015990 electron transport coupled proton transport
GO:0042773 ATP synthesis coupled electron transport
Cellular Component
GO:0005739 mitochondrion
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
View graph for
Cellular Component
External links
PDB RCSB:6rfr, PDBe:6rfr, PDBj:6rfr
PDBsum6rfr
PubMed31844670
UniProtQ9B6D6|NU4M_YARLI NADH-ubiquinone oxidoreductase chain 4 (Gene Name=ND4)

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