Structure of PDB 6q8o Chain 6 Binding Site BS01

Receptor Information
>6q8o Chain 6 (length=166) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REGILFTTLEKLVAWGRSNSLWPATFGLACCAIEMMASTDARNDLARFGS
EVFRASPRQADVMIVAGRLSKKMAPVMRRVWEQMPDPKWVISMGACASSG
GMFNNYAIVQNVDSVVPVDVYVPGCPPRPEALIYAVMQLQKKVRGQAYNE
RGERLPPVAAWKRTRG
Ligand information
Ligand IDHQH
InChIInChI=1S/C25H37NO4/c1-9-18(4)22(27)19(5)15-17(3)12-10-11-16(2)13-14-21-20(6)23(28)24(29-7)25(26-21)30-8/h9-10,12-13,15,19,22,27H,11,14H2,1-8H3,(H,26,28)/b12-10+,16-13+,17-15+,18-9+/t19-,22+/m1/s1
InChIKeyBBLGCDSLCDDALX-LKGBESRRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC1=C(OC)C(=O)C(=C(CC=C(C)CC=CC(C)=C[CH](C)[CH](O)C(C)=CC)N1)C
CACTVS 3.385COC1=C(OC)C(=O)C(=C(C\C=C(/C)C\C=C\C(C)=C\[C@@H](C)[C@@H](O)C(/C)=C/C)N1)C
OpenEye OEToolkits 2.0.6CC=C(C)C(C(C)C=C(C)C=CCC(=CCC1=C(C(=O)C(=C(N1)OC)OC)C)C)O
OpenEye OEToolkits 2.0.6C/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C/C(=C/CC1=C(C(=O)C(=C(N1)OC)OC)C)/C)O
FormulaC25 H37 N O4
NamePiericidin A
ChEMBLCHEMBL272733
DrugBank
ZINCZINC000014655907
PDB chain6q8o Chain 4 Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6q8o Key role of quinone in the mechanism of respiratory complex I.
Resolution3.605 Å
Binding residue
(original residue number in PDB)		G42 L43 M51 F68
Binding residue
(residue number reindexed from 1)		G27 L28 M36 F53
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.-
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0046872 metal ion binding
GO:0048038 quinone binding
GO:0050136 NADH:ubiquinone reductase (non-electrogenic) activity
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0009060 aerobic respiration
GO:0015990 electron transport coupled proton transport
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6q8o, PDBe:6q8o, PDBj:6q8o
PDBsum6q8o
PubMed32811817
UniProtQ56218|NQO6_THET8 NADH-quinone oxidoreductase subunit 6 (Gene Name=nqo6)

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