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Target
DNA gyrase subunit A/B
Ligand
BDBM50462036
Substrate
n/a
Meas. Tech.
ChEMBL_1772474 (CHEMBL4224586)
IC50
280±n/a nM
Citation
 Li, L; Okumu, A; Dellos-Nolan, S; Li, Z; Karmahapatra, S; English, A; Yalowich, JC; Wozniak, DJ; Mitton-Fry, MJ Synthesis and anti-staphylococcal activity of novel bacterial topoisomerase inhibitors with a 5-amino-1,3-dioxane linker moiety. Bioorg Med Chem Lett 28:2477-2480 (2018) [PubMed]  Article 
Target
Name:
DNA gyrase subunit A/B
Synonyms:
DNA Gyrase
Type:
A2B2 tetramer
Mol. Mass.:
n/a
Description:
n/a
Components:
This complex has 2 components.
Component 1
Name:
DNA gyrase subunit A
Synonyms:
DNA gyrase subunit A (gyrA) | GYRA_STAAU | gyrA
Type:
Enzyme Subunit
Mol. Mass.:
99588.82
Organism:
Staphylococcus aureus
Description:
n/a
Residue:
889
Sequence:
MAELPQSRINERNITSEMRESFLDYAMSVIVARALPDVRDGLKPVHRRILYGLNEQGMTPDKSYKKSARIVGDVMGKYHPHGDSSIYEAMVRMAQDFSYRYPLVDGQGNFGSMDGDGAAAMRYTEARMTKITLELLRDINKDTIDFIDNYDGNEREPSVLPARFPNLLANGASGIAVGMATNIPPHNLTELINGVLSLSKNPDISIAELMEDIEGPDFPTAGLILGKSGIRRAYETGRGSIQMRSRAVIEERGGGRQRIVVTEIPFQVNKARMIEKIAELVRDKKIDGITDLRDETSLRTGVRVVIDVRKDANASVILNNLYKQTPLQTSFGVNMIALVNGRPKLINLKEALVHYLEHQKTVVRRRTQYNLRKAKDRAHILEGLRIALDHIDEIISTIRESDTDKVAMESLQQRFKLSEKQAQAILDMRLRRLTGLERDKIEAEYNELLNYISELEAILADEEVLLQLVRDELTEIRDRFGDDRRTEIQLGGFEDLEDEDLIPEEQIVITLSHNNYIKRLPVSTYRAQNRGGRGVQGMNTLEEDFVSQLVTLSTHDHVLFFTNKGRVYKLKGYEVPELSRQSKGIPVVNAIELENDEVISTMIAVKDLESEDNFLVFATKRGVVKRSALSNFSRINRNGKIAISFREDDELIAVRLTSGQEDILIGTSHASLIRFPESTLRPLGRTATGVKGITLREGDEVVGLDVAHANSVDEVLVVTENGYGKRTPVNDYRLSNRGGKGIKTATITERNGNVVCITTVTGEEDLMIVTNAGVIIRLDVADISQNGRAAQGVRLIRLGDDQFVSTVAKVKEDAEDETNEDEQSTSTVSEDGTEQQREAVVNDETPGNAIHTEVIDSEENDEDGRIEVRQDFMDRVEEDIQQSLDEDEE
  
Component 2
Name:
DNA gyrase subunit B
Synonyms:
DNA gyrase | DNA gyrase subunit B (DNA gyraseB) | DNA gyrase subunit B (gyrB) | GYRB_STAAU | gyrB
Type:
Enzyme Subunit
Mol. Mass.:
72530.91
Organism:
Staphylococcus aureus
Description:
n/a
Residue:
644
Sequence:
MVTALSDVNNTDNYGAGQIQVLEGLEAVRKRPGMYIGSTSERGLHHLVWEIVDNSIDEALAGYANQIEVVIEKDNWIKVTDNGRGIPVDIQEKMGRPAVEVILTVLHAGGKFGGGGYKVSGGLHGVGSSVVNALSQDLEVYVHRNETIYHQAYKKGVPQFDLKEVGTTDKTGTVIRFKADGEIFTETTVYNYETLQQRIRELAFLNKGIQITLRDERDEENVREDSYHYEGGIKSYVELLNENKEPIHDEPIYIHQSKDDIEVEIAIQYNSGYATNLLTYANNIHTYEGGTHEDGFKRALTRVLNSYGLSSKIMKEEKDRLSGEDTREGMTAIISIKHGDPQFEGQTKTKLGNSEVRQVVDKLFSEHFERFLYENPQVARTVVEKGIMAARARVAAKKAREVTRRKSALDVASLPGKLADCSSKSPEECEIFLVEGDSAGGSTKSGRDSRTQAILPLRGKILNVEKARLDRILNNNEIRQMITAFGTGIGGDFDLAKARYHKIVIMTDADVDGAHIRTLLLTFFYRFMRPLIEAGYVYIAQPPLYKLTQGKQKYYVYNDRELDKLKSELNPTPKWSIARYKGLGEMNADQLWETTMNPEHRALLQVKLEDAIEADQTFEMLMGDVVENRRQFIEDNAVYANLDF
  
Inhibitor
Name:
BDBM50462036
Synonyms:
CHEMBL4226251
Type:
Small organic molecule
Emp. Form.:
C23H24Cl2N2O3
Mol. Mass.:
447.354
SMILES:
COc1ccc2nccc(CC[C@H]3OC[C@@H](CO3)NCc3ccc(Cl)c(Cl)c3)c2c1 |r,wU:12.11,wD:15.18,(24.65,-19.73,;24.65,-21.27,;25.97,-22.03,;25.97,-23.58,;27.31,-24.35,;28.64,-23.57,;29.98,-24.34,;31.31,-23.56,;31.3,-22.01,;29.97,-21.26,;29.96,-19.72,;31.29,-18.94,;32.63,-19.7,;33.95,-18.92,;35.28,-19.7,;35.28,-21.24,;33.96,-22,;32.63,-21.24,;36.62,-22,;37.95,-21.23,;39.29,-22,;39.28,-23.53,;40.61,-24.31,;41.94,-23.52,;43.27,-24.28,;41.94,-21.98,;43.26,-21.21,;40.61,-21.23,;28.64,-22.02,;27.3,-21.27,)|
Structure:
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