Structure of PDB 3szc Chain A Binding Site BS02

Receptor Information
>3szc 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
TMGTWNAVCFADMGDRGAAFIALPQLKPRKVDVFAYGRWVHLAKVAFEKY
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 chain3szc 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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PDB3szc Structure-activity characterization of sulfide:quinone oxidoreductase variants.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		P43 G322 Y323 V355 K391 F394 Y411 K413
Binding residue
(residue number reindexed from 1)		P46 G325 Y326 V358 K394 F397 Y414 K416
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C128 C160 H198 C356 D359 K391
Catalytic site (residue number reindexed from 1) C131 C163 H201 C359 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:3szc, PDBe:3szc, PDBj:3szc
PDBsum3szc
PubMed22542586
UniProtB7JBP8|SQRD_ACIF2 Sulfide-quinone reductase (Gene Name=AFE_1792)

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