Structure of PDB 7w20 Chain Q Binding Site BS02

Receptor Information
>7w20 Chain Q (length=430) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARQWQPDVEWAEQFGGAVMYPTKETAHWKPPPWNDVDPPKDTLVSNLTLN
FGPQHPAAHGVLRLVMELSGEMVRKCDPHIGLLHRGTEKLIEYKTYLQAL
PYFDRLDYVSMMCNEQAYSLAVEKLLNIQPPPRAQWIRVLFGEITRLLNH
IMAVTTHALDIGAMTPFFWMFEEREKMFEFYERVSGARMHAAYIRPGGVH
QDLPLGLLDDIYEFSKNFSFRIDELEEMLTNNRIWRNRTVDIGVVTAEDA
LNYGFSGVMLRGSGIQWDLRKTQPYDVYDQVEFDVPIGSRGDCYDRYLCR
VEEMRQSLRIISQCLNKMPPGEIKVDDAKVSPPKRAEMKTSMESLIHHFK
LYTEGYQVPPGATYTAIEAPKGEFGVYLVSDGSSRPYRCKIKAPGFAHLA
GLDKMSKGHMLADVVAIIGTQDIVFGEVDR
Ligand information
Ligand ID970
InChIInChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
InChIKeyJUVIOZPCNVVQFO-HBGVWJBISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1
CACTVS 3.385COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C
ACDLabs 12.01c3c4C(=O)C5c1c(cc(c(OC)c1)OC)OCC5Oc4c2CC(C(\C)=C)Oc2c3
OpenEye OEToolkits 2.0.6CC(=C)C1Cc2c(ccc3c2OC4COc5cc(c(cc5C4C3=O)OC)OC)O1
CACTVS 3.385COc1cc2OC[CH]3Oc4c5C[CH](Oc5ccc4C(=O)[CH]3c2cc1OC)C(C)=C
FormulaC23 H22 O6
Name(2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one
ChEMBLCHEMBL429023
DrugBankDB11457
ZINCZINC000003860715
PDB chain7w20 Chain C Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7w20 The coupling mechanism of mammalian mitochondrial complex I.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		P89 H92 F200
Binding residue
(residue number reindexed from 1)		P56 H59 F167
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003954 NADH dehydrogenase activity
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0016651 oxidoreductase activity, acting on NAD(P)H
GO:0019826 oxygen sensor activity
GO:0031625 ubiquitin protein ligase binding
GO:0048038 quinone binding
GO:0051287 NAD binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006120 mitochondrial electron transport, NADH to ubiquinone
GO:0022008 neurogenesis
GO:0032981 mitochondrial respiratory chain complex I assembly
GO:0042063 gliogenesis
GO:0042775 mitochondrial ATP synthesis coupled electron transport
GO:0061351 neural precursor cell proliferation
GO:0071453 cellular response to oxygen levels
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005654 nucleoplasm
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner 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:7w20, PDBe:7w20, PDBj:7w20
PDBsum7w20
PubMed35145322
UniProtF1S1A8

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