Structure of PDB 3sx6 Chain A Binding Site BS02

Receptor Information
>3sx6 Chain A (length=421) Species: 243159 (Acidithiobacillus ferrooxidans ATCC 23270) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRGSAHVVILGAGTGGMPAAYEMKEALGSGHEVTLISANDYFQFVPSNPW
VGVGWKERDDIAFPIRHYVERKGIHFIAQSAEQIDAEAQNITLADGNTVH
YDYLMIATGPKLAFENVPGSDPHEGPVQSICTVDHAERAFAEYQALLREP
GPIVIGAMAGASCFGPAYEYAMIVASDLKKRGMRDKIPSFTFITSEPYIG
HLGIQGVGDSKGILTKGLKEEGIEAYTNCKVTKVEDNKMYVTQVDEKGET
IKEMVLPVKFGMMIPAFKGVPAVAGVEGLCNPGGFVLVDEHQRSKKYANI
FAAGIAIAIPPVETTPVPTGAPKTGYMIESMVSAAVHNIKADLEGRKGEQ
TMGTWNAVAFADMGDRGAAFIALPQLKPRKVDVFAYGRWVHLAKVAFEKY
FIRKMKMGVSEPFYEKVLFKM
Ligand information
Ligand IDDCQ
InChIInChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3
InChIKeyVMEGFMNVSYVVOM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1C(=C(C(=O)C(OC)=C1OC)C)CCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)OC)C
CACTVS 3.341CCCCCCCCCCC1=C(C)C(=O)C(=C(OC)C1=O)OC
FormulaC19 H30 O4
Name2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;
decylubiquinone
ChEMBLCHEMBL217894
DrugBankDB07640
ZINCZINC000002575028
PDB chain3sx6 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sx6 Structure-activity characterization of sulfide:quinone oxidoreductase variants.
Resolution1.7955 Å
Binding residue
(original residue number in PDB)		G322 Y323 F357 I368 F394 F398 Y411
Binding residue
(residue number reindexed from 1)		G325 Y326 F360 I371 F397 F401 Y414
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C128 C160 H198 A356 D359 K391
Catalytic site (residue number reindexed from 1) C131 C163 H201 A359 D362 K394
Enzyme Commision number 1.8.5.4: bacterial sulfide:quinone reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0048038 quinone binding
GO:0070224 sulfide:quinone oxidoreductase activity
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3sx6, PDBe:3sx6, PDBj:3sx6
PDBsum3sx6
PubMed22542586
UniProtB7JBP8|SQRD_ACIF2 Sulfide-quinone reductase (Gene Name=AFE_1792)

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