Structure of PDB 3hyx Chain D Binding Site BS02

Receptor Information
>3hyx Chain D (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 IDAUK
InChIInChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26(28)24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+
InChIKeyFIHXCHBEHLCXEG-YEFHWUCQSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2c1c(cccc1)N(O)C(=C2C\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C
OpenEye OEToolkits 1.5.0CC1=C(C(=O)c2ccccc2N1O)C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C
CACTVS 3.341CC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)N(O)c2ccccc2C1=O
OpenEye OEToolkits 1.5.0CC1=C(C(=O)c2ccccc2N1O)CC=C(C)CCC=C(C)CCC=C(C)C
CACTVS 3.341CC(C)=CCCC(/C)=C/CCC(/C)=C/CC1=C(C)N(O)c2ccccc2C1=O
FormulaC25 H33 N O2
Name1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-4(1H)-one;
Aurachin C
ChEMBLCHEMBL572434
DrugBank
ZINC
PDB chain3hyx Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hyx The structure of Aquifex aeolicus sulfide:quinone oxidoreductase, a basis to understand sulfide detoxification and respiration
Resolution2.9 Å
Binding residue
(original residue number in PDB)		M315 E318 I346 F385 Y388 F402 E403
Binding residue
(residue number reindexed from 1)		M314 E317 I345 F384 Y387 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3hyx, PDBe:3hyx, PDBj:3hyx
PDBsum3hyx
PubMed19487671
UniProtO67931|SQRD_AQUAE Sulfide-quinone reductase (Gene Name=sqr)

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