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Target
DNA gyrase subunit A/B
Ligand
BDBM50491343
Substrate
n/a
Meas. Tech.
ChEMBL_958305 (CHEMBL2382449)
IC50
2400±n/a nM
Citation
 Mitton-Fry, MJ; Brickner, SJ; Hamel, JC; Brennan, L; Casavant, JM; Chen, M; Chen, T; Ding, X; Driscoll, J; Hardink, J; Hoang, T; Hua, E; Huband, MD; Maloney, M; Marfat, A; McCurdy, SP; McLeod, D; Plotkin, M; Reilly, U; Robinson, S; Schafer, J; Shepard, RM; Smith, JF; Stone, GG; Subramanyam, C; Yoon, K; Yuan, W; Zaniewski, RP; Zook, C Novel quinoline derivatives as inhibitors of bacterial DNA gyrase and topoisomerase IV. Bioorg Med Chem Lett 23:2955-61 (2013) [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:
BDBM50491343
Synonyms:
CHEMBL2382355
Type:
Small organic molecule
Emp. Form.:
C29H32ClFN2O4
Mol. Mass.:
527.027
SMILES:
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cccc(Cl)c3F)c2c1 |r,wU:10.10,14.13,19.20,(14.88,-27.49,;16.22,-26.72,;17.55,-27.49,;17.55,-29.04,;18.88,-29.81,;20.22,-29.03,;21.55,-29.8,;22.89,-29.02,;22.88,-27.47,;21.54,-26.71,;21.53,-25.17,;20.2,-24.41,;22.86,-24.4,;24.2,-25.16,;25.53,-24.38,;26.87,-25.15,;28.19,-24.38,;28.19,-22.84,;26.85,-22.08,;25.52,-22.85,;24.18,-22.09,;22.85,-22.86,;24.17,-20.55,;29.52,-22.07,;31.01,-22.45,;31.4,-20.94,;29.94,-20.56,;32.73,-20.17,;34.07,-20.93,;35.39,-20.15,;35.38,-18.61,;34.03,-17.85,;34.02,-16.31,;32.71,-18.63,;31.37,-17.88,;20.22,-27.49,;18.88,-26.72,)|
Structure:
Search PDB for entries with ligand similarity: