Ki Summary

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Target

DNA gyrase subunit A/B

Ligand

BDBM50577574

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_2130602 (CHEMBL4840031)

IC50

14±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 Chem64:15214-15249 (2021) [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

BDBM50577574

n/a

Name

BDBM50577574

Synonyms:

CHEMBL4872821

Type

Small organic molecule

Emp. Form.

C24H27FN2O4

Mol. Mass.

426.4806

SMILES

[H][C@@]1(OC[C@@H](CO1)NCc1ccc(C)cc1)[C@@H](O)Cc1c(F)cnc2ccc(OC)cc12 |r,wU:16.18,wD:4.7,1.0,(66.94,-11.75,;65.61,-10.99,;64.27,-10.24,;64.27,-8.69,;65.6,-7.92,;66.94,-8.69,;66.94,-10.22,;65.6,-6.38,;66.93,-5.61,;68.27,-6.37,;68.27,-7.91,;69.6,-8.68,;70.93,-7.9,;72.26,-8.67,;70.93,-6.36,;69.59,-5.6,;65.61,-12.53,;66.96,-13.29,;64.3,-13.31,;64.3,-14.85,;65.63,-15.61,;66.96,-14.83,;65.63,-17.16,;64.31,-17.93,;62.97,-17.16,;61.64,-17.94,;60.31,-17.17,;60.31,-15.63,;58.97,-14.86,;58.97,-13.32,;61.64,-14.86,;62.97,-15.62,)|

Structure