Structure of PDB 7deg Chain D Binding Site BS04

Receptor Information
>7deg Chain D (length=581) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSNAIKFIILTEIIFPTLLLVFGIYHGVMQVFYRSGIIKAESFLGIDYYQ
GLTLHGVINVIVYTTIFIVGFSNAIVAYSLKKPLREKVQWIALGMMVIGT
LMAAWAMFTGRATVLYTFYPPLIAHWTFYLGAVLLVLGSLVPFFFDWIPS
AIQWKRENPDQKLPLAVFGTFVNFILWTIMIVPVAIEILFQLLPLSLGLV
DEINPLLARTLFWFFGHPVVYFWLLPAYVALYTILPKIVSEKGKLYSDPA
ARLAFILFLIFSLPVGLHHQFTDPGITNTWKLIHALFTFGVALPSMITAF
TVATSLEYSVKAEHPELKNSKFYWWTFLPFMRLEGNKWMFSYFFAGLVLF
FIGGITGIVNASYNVNLVVHNTAYVPGHFHTTVGGLVLLVFFALSLYMVS
KLRGSEVKLKGLAVLAPYFWMQGMFMFSYAMMVGGVVVGFPRRTNAGLTY
LNPDSPLYRPEWTGYAQLAAVGGVLLAIGFAFYFASLIATALAPKVREST
LEFPIADAYHDAPAPLLNNLKTWTVAAIILAVLSYIPPLYDASVRGVFFK
SPAYNEKFPMGAEKKEEKKELSKAEGGITQK
Ligand information
Ligand IDDLX
InChIInChI=1S/C45H66O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,21,23,25,27,29-31,33-35H,11-20,22,24,26,28,32H2,1-8H3/b36-21-,37-23-,38-25-,39-27+,40-31+/t35-/m1/s1
InChIKeyHQTZEMLTZXAZEE-ZTUUOAHYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)CCC[C@@H](C)CCCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CCC(/C)=C/CCC(/C)=C/CC1=CC(=O)c2ccccc2C1=O
OpenEye OEToolkits 2.0.7CC(C)CCCC(C)CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=CC(=O)c2ccccc2C1=O)C)C)C)C)C
CACTVS 3.385CC(C)CCC[CH](C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)c2ccccc2C1=O
OpenEye OEToolkits 2.0.7C[C@H](CCCC(C)C)CCC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C/CC/C(=C/CC1=CC(=O)c2ccccc2C1=O)/C)/C)/C)/C)/C
FormulaC45 H66 O2
Name2-[(2~{E},6~{E},10~{Z},14~{Z},18~{Z},23~{R})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaenyl]naphthalene-1,4-dione
ChEMBL
DrugBank
ZINC
PDB chain7deg Chain D Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7deg The Unusual Homodimer of a Heme-Copper Terminal Oxidase Allows Itself to Utilize Two Electron Donors.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		I357 F430 M437 V441
Binding residue
(residue number reindexed from 1)		I352 F425 M432 V436
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004129 cytochrome-c oxidase activity
GO:0020037 heme binding
Biological Process
GO:0009060 aerobic respiration
GO:1902600 proton transmembrane transport
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:7deg, PDBe:7deg, PDBj:7deg
PDBsum7deg
PubMed33665933
UniProtO67937

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