Structure of PDB 6gcs Chain E Binding Site BS01

Receptor Information
>6gcs Chain E (length=318) Species: 4952 (Yarrowia lipolytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKTLIAKGTGGRSSRTGYTATVFGANGFLGSYLTAKLAKHGTTVVVPYRE
EMAKRHLKVTGDLGVVNFLEMDLRNLESIDEAVRHSDIVVNLIGREYETK
NFNYYDVHVEGARRIAEAVKKHNIARYIHVSAFNAEIDSPSEFNHTKGLG
EQVTKDIVPWATIVRPAPMFGREDKWFLDRMARSPCLVSANKFQETSNPV
HVIDVAAALERICFDDSTVAQTFELYGPQKFTQKQIIDMVSETLRKEVRH
IELPKALYQAYTKATQAIWWPTYSPDQVERQFLSQKIDPSAKTFNDLDLT
PMELPDLMFKLIRPYRVN
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 chain6gcs 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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PDB6gcs Cryo-EM structure of respiratory complex I at work.
Resolution4.32 Å
Binding residue
(original residue number in PDB)		G60 G63 F64 L65 R85 L109 I129 R131 E132 F138 F169 K183 P202 A203
Binding residue
(residue number reindexed from 1)		G24 G27 F28 L29 R49 L73 I93 R95 E96 F102 F133 K147 P166 A167
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:6gcs, PDBe:6gcs, PDBj:6gcs
PDBsum6gcs
PubMed30277212
UniProtQ6C7X4

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