Structure of PDB 3hyw Chain F Binding Site BS02

Receptor Information
>3hyw Chain F (length=429) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKHVVVIGGGVGGIATAYNLRNLMPDLKITLISDRPYFGFTPAFPHLAMG
WRKFEDISVPLAPLLPKFNIEFINEKAESIDPDANTVTTQSGKKIEYDYL
VIATGPKLVFGAEGQEENSTSICTAEHALETQKKLQELYANPGPVVIGAI
PGVSCFGPAYEFALMLHYELKKRGIRYKVPMTFITSEPYLGHFGVGGIGA
SKRLVEDLFAERNIDWIANVAVKAIEPDKVIYEDLNGNTHEVPAKFTMFM
PSFQGPEVVASAGDKVANPANKMVIVNRCFQNPTYKNIFGVGVVTAIPPI
EKTPIPTGVPKTGMMIEQMAMAVAHNIVNDIRNNPDKYAPRLSAICIADF
GEDAGFFFADPVIPPRERVITKMGKWAHYFKTAFEKYFLWKVRNGNIAPS
FEEKVLEIFLKVHPIELCKDCEGAPGSRC
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 chain3hyw Chain F Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3hyw The structure of Aquifex aeolicus sulfide:quinone oxidoreductase, a basis to understand sulfide detoxification and respiration
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M315 E318 I346 I348 F385 F402 E403
Binding residue
(residue number reindexed from 1)		M314 E317 I345 I347 F384 F401 E402
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C124 C156 H193 C347 D350 K382
Catalytic site (residue number reindexed from 1) C123 C155 H192 C346 D349 K381
Enzyme Commision number 1.8.5.4: bacterial sulfide:quinone reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0048038 quinone binding
GO:0070224 sulfide:quinone oxidoreductase activity
Biological Process
GO:0019646 aerobic electron transport chain
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3hyw, PDBe:3hyw, PDBj:3hyw
PDBsum3hyw
PubMed19487671
UniProtO67931|SQRD_AQUAE Sulfide-quinone reductase (Gene Name=sqr)

[Back to BioLiP]