Ki Summary

Reaction Details

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Target

DNA gyrase subunit A/B

Ligand

BDBM50577581

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_2130602 (CHEMBL4840031)

IC50

140±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

BDBM50577581

n/a

Name

BDBM50577581

Synonyms:

CHEMBL4874489

Type

Small organic molecule

Emp. Form.

C24H27FN4O5

Mol. Mass.

470.4934

SMILES

[H][C@@]1(OC[C@@H](CO1)NCc1cc2CCCOc2cn1)[C@@H](O)Cc1c(F)cnc2ccc(OC)nc12 |r,wU:19.22,wD:4.7,1.0,(46.4,-15.49,;45.08,-14.72,;43.73,-13.97,;43.73,-12.43,;45.07,-11.65,;46.41,-12.42,;46.41,-13.95,;45.07,-10.11,;46.4,-9.34,;47.73,-10.11,;49.05,-9.33,;50.39,-10.09,;51.72,-9.32,;53.06,-10.09,;53.06,-11.63,;51.72,-12.4,;50.39,-11.63,;49.06,-12.41,;47.73,-11.65,;45.08,-16.26,;46.42,-17.02,;43.76,-17.04,;43.76,-18.58,;45.1,-19.34,;46.43,-18.56,;45.1,-20.89,;43.77,-21.66,;42.44,-20.9,;41.1,-21.67,;39.77,-20.9,;39.77,-19.36,;38.44,-18.59,;38.44,-17.05,;41.1,-18.59,;42.44,-19.35,)|

Structure