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Target
DNA gyrase subunit A/B
Ligand
BDBM50577564
Substrate
n/a
Meas. Tech.
ChEMBL_2130602 (CHEMBL4840031)
IC50
54±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:
BDBM50577564
Synonyms:
CHEMBL4859342
Type:
Small organic molecule
Emp. Form.:
C23H24FN5O5S
Mol. Mass.:
501.531
SMILES:
COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@@H](CO3)NCc3ccc4SCC(=O)Nc4n3)c2n1 |r,wU:14.13,wD:17.20,(3.28,-30.86,;3.28,-32.4,;4.61,-33.17,;4.61,-34.72,;5.94,-35.49,;7.27,-34.71,;8.61,-35.48,;9.94,-34.7,;9.94,-33.15,;11.27,-32.37,;8.6,-32.39,;8.6,-30.85,;7.25,-30.09,;9.91,-30.07,;9.91,-28.54,;8.58,-27.78,;8.58,-26.23,;9.91,-25.46,;11.25,-26.23,;11.25,-27.76,;9.91,-23.92,;11.24,-23.15,;12.58,-23.92,;12.58,-25.45,;13.91,-26.22,;15.23,-25.45,;16.57,-26.21,;17.9,-25.44,;17.9,-23.89,;19.23,-23.11,;16.56,-23.12,;15.23,-23.9,;13.9,-23.14,;7.27,-33.17,;5.94,-32.4,)|
Structure:
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