Structure of PDB 1fft Chain F Binding Site BS03

Receptor Information
>1fft Chain F (length=501) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDHKRLGIMYIIVAIVMLLRGFADAIMMRSQQALASAGEAGFLPPHHYDQ
IFTAHGVIMIFFVAMPFVIGLMNLVVPLQIGARDVAFPFLNNLSFWFTVV
GVILVNVSLGVGEFAQTGWLAYPPLSGIEYSPGVGVDYWIWSLQLSGIGT
TLTGINFFVTILKMRAPGMTMFKMPVFTWASLCANVLIIASFPILTVTVA
LLTLDRYLGTHFFTNDMGGNMMMYINLIWAWGHPEVYILILPVFGVFSEI
AATFSRKRLFGYTSLVWATVCITVLSFIVWLHHFFTMGAGANVNAFFGIT
TMIIAIPTGVKIFNWLFTMYQGRIVFHSAMLWTIGFIVTFSVGGMTGVLL
AVPGADFVLHNSLFLIAHFHNVIIGGVVFGCFAGMTYWWPKAFGFKLNET
WGKRAFWFWIIGFFVAFMPLYALGFMGMTRRLSQQIDPQFHTMLMIAASG
AVLIALGILCLVIQMYVSIRDRDQNRDLTGDPWGGRTLEWATSSPPPFYN
F
Ligand information
Ligand IDHEO
InChIInChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+4/p-2/b29-16+,30-18-,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1
InChIKeyFRKORVCRVCLRBA-BZKSIRDQSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=[N+]3C1=Cc4n5c(C=C6C(=C(CCC(O)=O)C7=[N+]6[Fe]35[N]8C(=C2)C(=C(CCC(O)=O)C8=C7)C)C)c(C=C)c4C
ACDLabs 12.01[Fe]321N4C5=CC8=[N+]1C(=Cc7n2c(C=C6[N+]3=C(C=C4C(=C5CCC(=O)O)C)C(=C6C(O)CC\C=C(/CC\C=C(\CC\C=C(\C)C)C)C)C)c(c7\C=C)C)C(=C8CCC(=O)O)C
CACTVS 3.385CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=[N@@+]3C1=Cc4n5c(C=C6C(=C(CCC(O)=O)C7=[N@@+]6[Fe@]35[N@]8C(=C2)C(=C(CCC(O)=O)C8=C7)C)C)c(C=C)c4C
OpenEye OEToolkits 2.0.7Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)[C@H](CC/C=C(/C)\CCC=C(C)CCC=C(C)C)O
FormulaC49 H58 Fe N4 O5
NameHEME O
ChEMBL
DrugBank
ZINC
PDB chain1fft Chain F Residue 1002 [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]
PDB1fft The structure of the ubiquinol oxidase from Escherichia coli and its ubiquinone binding site.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		W280 V287 H333 H334 A356 T359 G360 G395 G398 V399 H411 L416 H419 F420 V423
Binding residue
(residue number reindexed from 1)		W229 V236 H282 H283 A305 T308 G309 G344 G347 V348 H360 L365 H368 F369 V372
Annotation score1
Enzymatic activity
Gene Ontology
Molecular Function
GO:0004129 cytochrome-c oxidase activity
GO:0005507 copper ion binding
GO:0005515 protein binding
GO:0009055 electron transfer activity
GO:0009486 cytochrome bo3 ubiquinol oxidase activity
GO:0015078 proton transmembrane transporter activity
GO:0015453 oxidoreduction-driven active transmembrane transporter activity
GO:0016682 oxidoreductase activity, acting on diphenols and related substances as donors, oxygen as acceptor
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0048039 ubiquinone binding
Biological Process
GO:0009060 aerobic respiration
GO:0015990 electron transport coupled proton transport
GO:0019646 aerobic electron transport chain
GO:0022904 respiratory electron transport chain
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0009319 cytochrome o ubiquinol oxidase complex
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1fft, PDBe:1fft, PDBj:1fft
PDBsum1fft
PubMed11017202
UniProtP0ABI8|CYOB_ECOLI Cytochrome bo(3) ubiquinol oxidase subunit 1 (Gene Name=cyoB)

[Back to BioLiP]