Ki Summary

Reaction Details

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Target

DNA gyrase subunit A/B

Ligand

BDBM50597267

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_2223208 (CHEMBL5136542)

IC50

230±n/a nM

Citation

Lu, Y; Mann, CA; Nolan, S; Collins, JA; Parker, E; Papa, J; Vibhute, S; Jahanbakhsh, S; Thwaites, M; Hufnagel, D; Hazb�n, MH; Moreno, J; Stedman, TT; Wittum, T; Wozniak, DJ; Osheroff, N; Yalowich, JC; Mitton-Fry, MJ 1,3-Dioxane-Linked Novel Bacterial Topoisomerase Inhibitors: Expanding Structural Diversity and the Antibacterial Spectrum. ACS Med Chem Lett13:955-963 (2022) [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

BDBM50597267

n/a

Name

BDBM50597267

Synonyms:

CHEMBL5201666

Type

Small organic molecule

Emp. Form.

C25H25FN2O5

Mol. Mass.

452.4748

SMILES

Fc1ccc2ccc(=O)n3CC(C[C@H]4OC[C@@H](CO4)NCc4ccc5OCCOc5c4)c1c23 |r,wU:13.12,wD:16.19,(-1.7,-1.84,;-3.03,-2.61,;-3.03,-4.15,;-4.37,-4.92,;-5.7,-4.15,;-7.03,-4.92,;-8.37,-4.15,;-8.37,-2.61,;-9.7,-1.84,;-7.03,-1.84,;-6.47,-.41,;-4.93,-.41,;-4.16,.92,;-2.62,.92,;-1.85,2.26,;-.31,2.26,;.46,.92,;-.31,-.41,;-1.85,-.41,;2,.92,;2.77,2.26,;4.31,2.26,;5.08,.92,;6.62,.92,;7.39,2.26,;8.93,2.26,;9.7,3.59,;8.93,4.92,;7.39,4.92,;6.62,3.59,;5.08,3.59,;-4.37,-1.84,;-5.7,-2.61,)|

Structure