Ki Summary

Reaction Details

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Target

DNA topoisomerase 4 subunit A/B

Ligand

BDBM50561964

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_2076360 (CHEMBL4731894)

IC50

890±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 topoisomerase 4 subunit A/B

Name:

DNA topoisomerase 4 subunit A/B

Synonyms:

Topoisomerase IV

Type:

n/a

Mol. Mass.:

n/a

Description:

ASSAY_ID of ChEMBL is 2012758

Components:

This complex has 2 components.

Component 1

Name:

DNA topoisomerase 4 subunit A

Synonyms:

PARC_STAAU | Topoisomerase IV subunit A | grlA | parC

Type:

PROTEIN

Mol. Mass.:

91040.14

Organism:

Staphylococcus aureus

Description:

ChEMBL_340188

Residue:

800

Sequence:

MSEIIQDLSLEDVLGDRFGRYSKYIIQERALPDVRDGLKPVQRRILYAMYSSGNTHDKNF
RKSAKTVGDVIGQYHPHGDFSVYKAMVRLSQDWKLRHVLIEMHGNNGSIDNDPPAAMRYT
EAKLSLLAEELLRDINKETVSFIPNYDDTTLEPMVLPSRFPNLLVNGSTGISAGYATDIP
PHNLAEVIQATLKYIDNPDITVNQLMKYIKGPDFPTGGIIQGIDGIKKAYESGKGRIIVR
SKVEEETLRNGRKQLIITEIPYEVNKSSLVKRIDELRADKKVDGIVEVRDETDRTGLRIA
IELKKDVNSESIKNYLYKNSDLQISYNFNMVAISDGRPKLMGIRQIIDSYLNHQIEVVAN
RTKFELDNAEKRMHIVEGLIKALSILDKVIELIRSSKNKRDAKENLIEVFEFTEEQAEAI
VMLQLYRLTNTDIVALEGEHKELEALIKQLRHILDNHDALLNVIKEELNEIKKKFKSERL
SLIEAEIEEIKIDKEVMVPSEEVILSMTRHGYIKRTSIRSFNASGVEDIGLKDGDSLLKH
QEVNTQDTVLVFTNKGRYLFIPVHKLADIRWKELGQHVSQIVPIEEDEVVINVFNEKDFN
TDAFYVFATQNGMIKKSTVPLFKTTRFNKPLIATKVKENDDLISVMRFEKDQLITVITNK
GMSLTYNTSELSDTGLRAAGVKSINLKAEDFVVMTEGVSENDTILMATQRGSLKRISFKI
LQVAKRAQRGITLLKELKKNPHRIVAAHVVTGEHSQYTLYSKSNEEHGLINDIHKSEQYT
NGSFIVDTDDFGEVIDMYIS

Component 2

Name:

DNA topoisomerase 4 subunit B

Synonyms:

Type:

Enzyme

Mol. Mass.:

74365.92

Organism:

Staphylococcus aureus

Description:

Q2FYS5

Residue:

663

Sequence:

MNKQNNYSDDSIQVLEGLEAVRKRPGMYIGSTDKRGLHHLVYEIVDNSVDEVLNGYGNEI
DVTINKDGSISIEDNGRGMPTGIHKSGKPTVEVIFTVLHAGGKFGQGGYKTSGGLHGVGA
SVVNALSEWLEVEIHRDGNIYHQSFKNGGSPSSGLVKKGKTKKTGTKVTFKPDDTIFKAS
TSFNFDVLSERLQESAFLLKNLKITLNDLRSGKERQEHYHYEEGIKEFVSYVNEGKEVLH
DVATFSGEANGIEVDVAFQYNDQYSESILSFVNNVRTKDGGTHEVGFKTAMTRVFNDYAR
RINELKTKDKNLDGNDIREGLTAVVSVRIPEELLQFEGQTKSKLGTSEARSAVDSVVADK
LPFYLEEKGQLSKSLVKKAIKAQQAREAARKAREDARSGKKNKRKDTLLSGKLTPAQSKN
TEKNELYLVEGDSAGGSAKLGRDRKFQAILPLRGKVINTEKARLEDIFKNEEINTIIHTI
GAGVGTDFKIEDSNYNRVIIMTDADTDGAHIQVLLLTFFFKYMKPLVQAGRVFIALPPLY
KLEKGKGKTKRVEYAWTDEELNKLQKELGKGFTLQRYKGLGEMNPEQLWETTMNPETRTL
IRVQVEDEVRSSKRVTTLMGDKVQPRREWIEKHVEFGMQEDQSILDNSEVQVLENDQFDE
EEI

BDBM50561964

n/a

Name

BDBM50561964

Synonyms:

CHEMBL4755744

Type

Small organic molecule

Emp. Form.

C25H25N3O6

Mol. Mass.

463.4825

SMILES

COc1ccc2nccc(CC[C@H]3OC[C@@H](CO3)NC(=O)c3ccc4OCC(=O)Nc4c3)c2c1 |r,wU:12.11,wD:15.18,(4.07,-48.98,;4.08,-50.52,;5.41,-51.28,;5.42,-52.83,;6.74,-53.6,;8.07,-52.83,;9.41,-53.6,;10.75,-52.83,;10.74,-51.28,;9.41,-50.52,;9.4,-48.98,;10.73,-48.19,;12.07,-48.96,;13.39,-48.18,;14.73,-48.95,;14.74,-50.5,;13.4,-51.26,;12.07,-50.5,;16.06,-51.26,;17.4,-50.5,;17.4,-48.96,;18.74,-51.26,;18.73,-52.8,;20.07,-53.57,;21.4,-52.79,;22.73,-53.56,;24.07,-52.78,;24.07,-51.24,;25.39,-50.46,;22.72,-50.46,;21.39,-51.25,;20.06,-50.49,;8.08,-51.29,;6.74,-50.52,)|

Structure