Structure of PDB 7xmd Chain A Binding Site BS04

Receptor Information
>7xmd Chain A (length=657) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLSLDAVPFHEPIVMVTIAGIILGGLALVGLITYFGKWTYLWKEWLTSVD
HKRLGIMYIIVAIVMLLRGFADAIMMRSQQALASAGEAGFLPPHHYDQIF
TAHGVIMIFFVAMPFVIGLMNLVVPLQIGARDVAFPFLNNLSFWFTVVGV
ILVNVSLGVGEFAQTGWLAYPPLSGIEYSPGVGVDYWIWSLQLSGIGTTL
TGINFFVTILKMRAPGMTMFKMPVFTWASLCANVLIIASFPILTVTVALL
TLDRYLGTHFFTNDMGGNMMMYINLIWAWGHPEVYILILPVFGVFSEIAA
TFSRKRLFGYTSLVWATVCITVLSFIVWLHHFFTMGAGANVNAFFGITTM
IIAIPTGVKIFNWLFTMYQGRIVFHSAMLWTIGFIVTFSVGGMTGVLLAV
PGADFVLHNSLFLIAHFHNVIIGGVVFGCFAGMTYWWPKAFGFKLNETWG
KRAFWFWIIGFFVAFMPLYALGFMGMTRRLSQQIDPQFHTMLMIAASGAV
LIALGILCLVIQMYVSIRDRDQNRDLTGDPWGGRTLEWATSSPPPFYNFA
VVPHVHERDAFWEMKEKGEAYKKPDHYEEIHMPKNSGAGIVIAAFSTIFG
FAMIWHIWWLAIVGFAGMIITWIVKSFDEDVDYYVPVAEIEKLENQHFDE
ITKAGLK
Ligand information
Ligand IDJYR
InChIInChI=1S/C10H7NO5S/c1-16-10(13)9-8(12)6-4-5(11(14)15)2-3-7(6)17-9/h2-4,12H,1H3
InChIKeyGYYAQCMJASDSIH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)c1sc2ccc(cc2c1O)[N+]([O-])=O
OpenEye OEToolkits 2.0.7COC(=O)c1c(c2cc(ccc2s1)[N+](=O)[O-])O
FormulaC10 H7 N O5 S
Namemethyl 3-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-1-benzothiophene-2-carboxylate
ChEMBL
DrugBank
ZINCZINC000034475824
PDB chain7xmd Chain A Residue 705 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7xmd Identifying antibiotics based on structural differences in the conserved allostery from mitochondrial heme-copper oxidases.
Resolution2.99 Å
Binding residue
(original residue number in PDB)		M18 I21 R71 A74 D75 M78 Q101 I102 L160
Binding residue
(residue number reindexed from 1)		M15 I18 R68 A71 D72 M75 Q98 I99 L157
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.3: ubiquinol oxidase (H(+)-transporting).
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7xmd, PDBe:7xmd, PDBj:7xmd
PDBsum7xmd
PubMed36481732
UniProtP0ABI8|CYOB_ECOLI Cytochrome bo(3) ubiquinol oxidase subunit 1 (Gene Name=cyoB)

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