Structure of PDB 7deg Chain D Binding Site BS01

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 IDHAS
InChIInChI=1S/C54H66N4O6.Fe/c1-10-39-36(7)44-29-50-54(51(60)22-14-21-35(6)20-13-19-34(5)18-12-17-33(4)16-11-15-32(2)3)38(9)45(57-50)28-49-42(31-59)41(24-26-53(63)64)48(58-49)30-47-40(23-25-52(61)62)37(8)43(56-47)27-46(39)55-44;/h10,15,17,19,21,27-31,51,60H,1,11-14,16,18,20,22-26H2,2-9H3,(H4,55,56,57,58,59,61,62,63,64);/q;+2/p-2/b33-17+,34-19+,35-21+,43-27-,44-29-,45-28-,46-27-,47-30-,48-30-,49-28-,50-29-;/t51-;/m0./s1
InChIKeyPDYODZVCODUKFH-ZOMLSHGTSA-L
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=NC1=Cc3n4[Fe][N@]5C(=Cc4c(C=C)c3C)C(=C(CCC(O)=O)C5=CC6=NC(=C2)C(=C6CCC(O)=O)C=O)C
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1C=C)C=C4C(=C(C5=CC6=[N]7[Fe]3(N45)[N]8=C(C=C7C(=C6CCC(=O)O)C=O)C(=C(C8=C2)C(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)CCC(=O)O)C
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1C=C)C=C4C(=C(C5=CC6=[N]7[Fe]3(N45)[N]8=C(C=C7C(=C6CCC(=O)O)C=O)C(=C(C8=C2)[C@H](CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)CCC(=O)O)C
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=Cc4c(C=C)c3C)C(=C(CCC(O)=O)C5=CC6=NC(=C2)C(=C6CCC(O)=O)C=O)C
FormulaC54 H64 Fe N4 O6
NameHEME-AS
ChEMBL
DrugBank
ZINC
PDB chain7deg Chain D 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)		Y121 W218 V225 Y226 W228 L229 H273 H274 S300 A304 L352 F355 F356 G359 G362 N365 A366 N371 H375 H383 F384 T387 V388 R447
Binding residue
(residue number reindexed from 1)		Y116 W213 V220 Y221 W223 L224 H268 H269 S295 A299 L347 F350 F351 G354 G357 N360 A361 N366 H370 H378 F379 T382 V383 R442
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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