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Target
DNA gyrase subunit A/B
Ligand
BDBM50577558
Substrate
n/a
Meas. Tech.
ChEMBL_2130602 (CHEMBL4840031)
IC50
330±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:
BDBM50577558
Synonyms:
CHEMBL4847289
Type:
Small organic molecule
Emp. Form.:
C24H25FN4O5S
Mol. Mass.:
500.543
SMILES:
COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@@H](CO3)NCc3ccc4SCC(=O)Nc4n3)c2c1 |r,wU:14.13,wD:17.20,(39.2,-55.22,;39.2,-56.76,;40.53,-57.53,;40.53,-59.08,;41.86,-59.85,;43.19,-59.07,;44.53,-59.84,;45.86,-59.06,;45.86,-57.51,;47.18,-56.74,;44.52,-56.75,;44.52,-55.21,;43.17,-54.45,;45.83,-54.44,;45.83,-52.9,;44.5,-52.14,;44.5,-50.6,;45.83,-49.82,;47.17,-50.59,;47.17,-52.13,;45.83,-48.28,;47.16,-47.51,;48.5,-48.28,;48.5,-49.81,;49.83,-50.58,;51.15,-49.81,;52.49,-50.58,;53.83,-49.81,;53.83,-48.26,;55.17,-47.49,;52.49,-47.48,;51.15,-48.26,;49.82,-47.5,;43.19,-57.53,;41.86,-56.76,)|
Structure:
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