Structure of PDB 7deg Chain A Binding Site BS02

Receptor Information
>7deg Chain A (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 IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain7deg Chain A Residue 602 [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)		I29 G32 Q35 R39 Y53 H60 N64 Y121 F384 H385 V388 L393 W425 F432 R448 L481
Binding residue
(residue number reindexed from 1)		I24 G27 Q30 R34 Y48 H55 N59 Y116 F379 H380 V383 L388 W420 F427 R443 L476
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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