Ki Summary

Reaction Details

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Target

DNA topoisomerase 4 subunit A/B

Ligand

BDBM50597270

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_2223209 (CHEMBL5136543)

IC50

2900±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 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

BDBM50597270

n/a

Name

BDBM50597270

Synonyms:

CHEMBL5195074

Type

Small organic molecule

Emp. Form.

C25H26FN3O4

Mol. Mass.

451.49

SMILES

Fc1ccc2ccc(=O)n3CC(C[C@H]4OC[C@@H](CO4)NCc4cc5CCCOc5cn4)c1c23 |r,wU:13.12,wD:16.19,(-1.7,-1.85,;-3.03,-2.62,;-3.03,-4.16,;-4.37,-4.93,;-5.7,-4.16,;-7.03,-4.93,;-8.37,-4.16,;-8.37,-2.62,;-9.7,-1.85,;-7.03,-1.85,;-6.47,-.41,;-4.93,-.41,;-4.16,.91,;-2.62,.91,;-1.85,2.25,;-.31,2.25,;.46,.91,;-.31,-.41,;-1.85,-.41,;2,.91,;2.77,2.25,;4.31,2.25,;5.08,3.59,;6.62,3.59,;7.38,4.93,;8.93,4.92,;9.7,3.58,;8.92,2.25,;7.39,2.25,;6.62,.91,;5.08,.91,;-4.37,-1.85,;-5.7,-2.62,)|

Structure