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Target
DNA gyrase subunit A/B
Ligand
BDBM50577566
Substrate
n/a
Meas. Tech.
ChEMBL_2130602 (CHEMBL4840031)
IC50
19±n/a nM
Citation
 Lu, Y; Vibhute, S; Li, L; Okumu, A; Ratigan, SC; Nolan, S; Papa, JL; Mann, CA; English, A; Chen, A; Seffernick, JT; Koci, B; Duncan, LR; Roth, B; Cummings, JE; Slayden, RA; Lindert, S; McElroy, CA; Wozniak, DJ; Yalowich, J; Mitton-Fry, MJ Optimization of TopoIV Potency, ADMET Properties, and hERG Inhibition of 5-Amino-1,3-dioxane-Linked Novel Bacterial Topoisomerase Inhibitors: Identification of a Lead with  J Med Chem 64:15214-15249 (2021) [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:
BDBM50577566
Synonyms:
CHEMBL4864841
Type:
Small organic molecule
Emp. Form.:
C24H27N3O7
Mol. Mass.:
469.4871
SMILES:
COc1ccc2ncc(=O)n(CC(O)[C@H]3OC[C@@H](CO3)NCc3ccc4OCCOc4c3)c2c1 |r,wU:14.13,wD:17.20,(36.35,-29.99,;36.35,-31.53,;37.68,-32.3,;37.68,-33.85,;39.01,-34.62,;40.34,-33.84,;41.68,-34.6,;43.01,-33.83,;43.01,-32.28,;44.34,-31.5,;41.67,-31.52,;41.67,-29.98,;42.98,-29.2,;44.33,-29.97,;42.98,-27.66,;41.65,-26.91,;41.65,-25.36,;42.98,-24.59,;44.32,-25.36,;44.32,-26.89,;42.98,-23.05,;44.31,-22.28,;45.65,-23.04,;45.65,-24.58,;46.98,-25.35,;48.3,-24.58,;49.64,-25.34,;50.98,-24.56,;50.98,-23.02,;49.63,-22.25,;48.3,-23.03,;46.97,-22.27,;40.34,-32.29,;39.01,-31.53,)|
Structure:
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