Structure of PDB 6rfs Chain E Binding Site BS01

Receptor Information
>6rfs Chain E (length=331) Species: 4952 (Yarrowia lipolytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSFENLAQDVNITRSGKTLIAKGTGGRSSRTGYTATVFGANGFLGSYLTA
KLAKHGTTVVVPYREEMAKRHLKVTGDLGVVNFLEMDLRNLESIDEAVRH
SDIVVNLIGREYETKNFNYYDVHVEGARRIAEAVKKHNIARYIHVSAFNA
EIDSPSEFNHTKGLGEQVTKDIVPWATIVRPAPMFGREDKWFLDRMARSP
CLVSANKFQETSNPVHVIDVAAALERICFDDSTVAQTFELYGPQKFTQKQ
IIDMVSETLRKEVRHIELPKALYQAYTKATQAIWWPTYSPDQVERQFLSQ
KIDPSAKTFNDLDLTPMELPDLMFKLIRPYR
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain6rfs Chain E 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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PDB6rfs High-resolution cryo-EM structures of respiratory complex I: Mechanism, assembly, and disease.
Resolution4.04 Å
Binding residue
(original residue number in PDB)		G60 G63 F64 L65 R85 L128 I129 G130 R131 F138 A168 P202 A203 M205 K211
Binding residue
(residue number reindexed from 1)		G39 G42 F43 L44 R64 L107 I108 G109 R110 F117 A147 P181 A182 M184 K190
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0044877 protein-containing complex binding
Biological Process
GO:1901006 ubiquinone-6 biosynthetic process
Cellular Component
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6rfs, PDBe:6rfs, PDBj:6rfs
PDBsum6rfs
PubMed31844670
UniProtQ6C7X4

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