Ki Summary

Reaction Details

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Target

DNA gyrase subunit A/B

Ligand

BDBM50561956

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_2076354 (CHEMBL4731888)

IC50

3900±n/a nM

Citation

Lu, Y; Papa, JL; Nolan, S; English, A; Seffernick, JT; Shkolnikov, N; Powell, J; Lindert, S; Wozniak, DJ; Yalowich, J; Mitton-Fry, MJ Dioxane-Linked Amide Derivatives as Novel Bacterial Topoisomerase Inhibitors against Gram-Positive ACS Med Chem Lett11:2446-2454 (2020) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

DNA gyrase subunit A/B

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:

MAELPQSRINERNITSEMRESFLDYAMSVIVARALPDVRDGLKPVHRRILYGLNEQGMTP
DKSYKKSARIVGDVMGKYHPHGDSSIYEAMVRMAQDFSYRYPLVDGQGNFGSMDGDGAAA
MRYTEARMTKITLELLRDINKDTIDFIDNYDGNEREPSVLPARFPNLLANGASGIAVGMA
TNIPPHNLTELINGVLSLSKNPDISIAELMEDIEGPDFPTAGLILGKSGIRRAYETGRGS
IQMRSRAVIEERGGGRQRIVVTEIPFQVNKARMIEKIAELVRDKKIDGITDLRDETSLRT
GVRVVIDVRKDANASVILNNLYKQTPLQTSFGVNMIALVNGRPKLINLKEALVHYLEHQK
TVVRRRTQYNLRKAKDRAHILEGLRIALDHIDEIISTIRESDTDKVAMESLQQRFKLSEK
QAQAILDMRLRRLTGLERDKIEAEYNELLNYISELEAILADEEVLLQLVRDELTEIRDRF
GDDRRTEIQLGGFEDLEDEDLIPEEQIVITLSHNNYIKRLPVSTYRAQNRGGRGVQGMNT
LEEDFVSQLVTLSTHDHVLFFTNKGRVYKLKGYEVPELSRQSKGIPVVNAIELENDEVIS
TMIAVKDLESEDNFLVFATKRGVVKRSALSNFSRINRNGKIAISFREDDELIAVRLTSGQ
EDILIGTSHASLIRFPESTLRPLGRTATGVKGITLREGDEVVGLDVAHANSVDEVLVVTE
NGYGKRTPVNDYRLSNRGGKGIKTATITERNGNVVCITTVTGEEDLMIVTNAGVIIRLDV
ADISQNGRAAQGVRLIRLGDDQFVSTVAKVKEDAEDETNEDEQSTSTVSEDGTEQQREAV
VNDETPGNAIHTEVIDSEENDEDGRIEVRQDFMDRVEEDIQQSLDEDEE

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:

MVTALSDVNNTDNYGAGQIQVLEGLEAVRKRPGMYIGSTSERGLHHLVWEIVDNSIDEAL
AGYANQIEVVIEKDNWIKVTDNGRGIPVDIQEKMGRPAVEVILTVLHAGGKFGGGGYKVS
GGLHGVGSSVVNALSQDLEVYVHRNETIYHQAYKKGVPQFDLKEVGTTDKTGTVIRFKAD
GEIFTETTVYNYETLQQRIRELAFLNKGIQITLRDERDEENVREDSYHYEGGIKSYVELL
NENKEPIHDEPIYIHQSKDDIEVEIAIQYNSGYATNLLTYANNIHTYEGGTHEDGFKRAL
TRVLNSYGLSSKIMKEEKDRLSGEDTREGMTAIISIKHGDPQFEGQTKTKLGNSEVRQVV
DKLFSEHFERFLYENPQVARTVVEKGIMAARARVAAKKAREVTRRKSALDVASLPGKLAD
CSSKSPEECEIFLVEGDSAGGSTKSGRDSRTQAILPLRGKILNVEKARLDRILNNNEIRQ
MITAFGTGIGGDFDLAKARYHKIVIMTDADVDGAHIRTLLLTFFYRFMRPLIEAGYVYIA
QPPLYKLTQGKQKYYVYNDRELDKLKSELNPTPKWSIARYKGLGEMNADQLWETTMNPEH
RALLQVKLEDAIEADQTFEMLMGDVVENRRQFIEDNAVYANLDF

BDBM50561956

n/a

Name

BDBM50561956

Synonyms:

CHEMBL4764420

Type

Small organic molecule

Emp. Form.

C24H26N2O5

Mol. Mass.

422.4736

SMILES

COc1ccc(cc1)C(=O)N[C@H]1CO[C@H](CCc2ccnc3ccc(OC)cc23)OC1 |r,wU:14.15,wD:11.11,(22.79,-21.93,;21.47,-22.71,;20.14,-21.95,;18.8,-22.72,;17.47,-21.95,;17.47,-20.41,;18.79,-19.64,;20.13,-20.4,;16.14,-19.65,;16.14,-18.11,;14.8,-20.42,;13.47,-19.65,;13.47,-18.11,;12.13,-17.33,;10.81,-18.12,;9.47,-17.35,;8.14,-18.13,;8.14,-19.67,;9.48,-20.43,;9.49,-21.98,;8.15,-22.76,;6.81,-21.98,;5.48,-22.75,;4.16,-21.98,;4.15,-20.44,;2.82,-19.67,;2.81,-18.14,;5.48,-19.67,;6.81,-20.44,;10.81,-19.66,;12.14,-20.42,)|

Structure