Structure of PDB 6oic Chain B Binding Site BS02

Receptor Information
>6oic Chain B (length=405) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NHYEVLVLGGGSGGITMAARMKRKVGAENVAIVEPSERHFYQPIWTLVGA
GAKQLSSSGRPTASVIPSGVEWIKARVTELNPDKNCIHTDDDEKISYRYL
IIALGIQLDYEKIKGLPEGFAHPKIGSNYSVKTVEKTWKALQDFKEGNAI
FTFPNTPVKCAGAPQKIMYLSEAYFRKTGKRSKANIIFNTSLGAIFGVKK
YADALQEIIQERNLTVNYKKNLIEVRADKQEAVFENLDKPGETQVISYEM
LHVTPPMSPPDVLKTSPVADAAGWVDVDKETLQHRRYPNVFGIGDCTNLP
TSKTAAAVAAQSGILDRTISVIMKNQTPTKKYDGYTSCPLVTGYNRVILA
EFDYKAEPLETFPFDQSKERLSMYLMKADLMPFLYWNMMLRGYWGGPAFL
RKLFH
Ligand information
Ligand IDUQ1
InChIInChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3
InChIKeySOECUQMRSRVZQQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)C
OpenEye OEToolkits 1.5.0CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C
ACDLabs 10.04O=C1C(=C(C(=O)C(OC)=C1OC)C)C\C=C(/C)C
FormulaC14 H18 O4
NameUBIQUINONE-1
ChEMBLCHEMBL1236594
DrugBankDB08689
ZINCZINC000001559692
PDB chain6oic Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6oic A Catalytic Trisulfide in Human Sulfide Quinone Oxidoreductase Catalyzes Coenzyme A Persulfide Synthesis and Inhibits Butyrate Oxidation.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		Y82 A347 S378 M422 M430 W435 P438
Binding residue
(residue number reindexed from 1)		Y41 A306 S337 M381 M389 W394 P397
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K173 C201 I389 E392 K418
Catalytic site (residue number reindexed from 1) K132 C160 I348 E351 K377
Enzyme Commision number 1.8.5.8: eukaryotic sulfide quinone oxidoreductase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0048038 quinone binding
GO:0070224 sulfide:quinone oxidoreductase activity
GO:0071949 FAD binding
GO:0106436 glutathione-dependent sulfide quinone oxidoreductase activity
Biological Process
GO:0070221 sulfide oxidation, using sulfide:quinone oxidoreductase
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6oic, PDBe:6oic, PDBj:6oic
PDBsum6oic
PubMed31591036
UniProtQ9Y6N5|SQOR_HUMAN Sulfide:quinone oxidoreductase, mitochondrial (Gene Name=SQOR)

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