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Target
DNA topoisomerase 4 subunit A/B
Ligand
BDBM50597278
Substrate
n/a
Meas. Tech.
ChEMBL_2223209 (CHEMBL5136543)
IC50
420±n/a nM
Citation
 Lu, Y; Mann, CA; Nolan, S; Collins, JA; Parker, E; Papa, J; Vibhute, S; Jahanbakhsh, S; Thwaites, M; Hufnagel, D; Hazbón, 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 Lett 13:955-963 (2022) [PubMed] 
Target
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:
MSEIIQDLSLEDVLGDRFGRYSKYIIQERALPDVRDGLKPVQRRILYAMYSSGNTHDKNFRKSAKTVGDVIGQYHPHGDFSVYKAMVRLSQDWKLRHVLIEMHGNNGSIDNDPPAAMRYTEAKLSLLAEELLRDINKETVSFIPNYDDTTLEPMVLPSRFPNLLVNGSTGISAGYATDIPPHNLAEVIQATLKYIDNPDITVNQLMKYIKGPDFPTGGIIQGIDGIKKAYESGKGRIIVRSKVEEETLRNGRKQLIITEIPYEVNKSSLVKRIDELRADKKVDGIVEVRDETDRTGLRIAIELKKDVNSESIKNYLYKNSDLQISYNFNMVAISDGRPKLMGIRQIIDSYLNHQIEVVANRTKFELDNAEKRMHIVEGLIKALSILDKVIELIRSSKNKRDAKENLIEVFEFTEEQAEAIVMLQLYRLTNTDIVALEGEHKELEALIKQLRHILDNHDALLNVIKEELNEIKKKFKSERLSLIEAEIEEIKIDKEVMVPSEEVILSMTRHGYIKRTSIRSFNASGVEDIGLKDGDSLLKHQEVNTQDTVLVFTNKGRYLFIPVHKLADIRWKELGQHVSQIVPIEEDEVVINVFNEKDFNTDAFYVFATQNGMIKKSTVPLFKTTRFNKPLIATKVKENDDLISVMRFEKDQLITVITNKGMSLTYNTSELSDTGLRAAGVKSINLKAEDFVVMTEGVSENDTILMATQRGSLKRISFKILQVAKRAQRGITLLKELKKNPHRIVAAHVVTGEHSQYTLYSKSNEEHGLINDIHKSEQYTNGSFIVDTDDFGEVIDMYIS
  
Component 2
Name:
DNA topoisomerase 4 subunit B
Synonyms:
DNA topoisomerase 4 subunit B | DNA topoisomerase 4 subunit B (parE) | PARE_STAA8 | Topoisomerase IV subunit B | grlB | parE
Type:
Enzyme
Mol. Mass.:
74365.92
Organism:
Staphylococcus aureus
Description:
Q2FYS5
Residue:
663
Sequence:
MNKQNNYSDDSIQVLEGLEAVRKRPGMYIGSTDKRGLHHLVYEIVDNSVDEVLNGYGNEIDVTINKDGSISIEDNGRGMPTGIHKSGKPTVEVIFTVLHAGGKFGQGGYKTSGGLHGVGASVVNALSEWLEVEIHRDGNIYHQSFKNGGSPSSGLVKKGKTKKTGTKVTFKPDDTIFKASTSFNFDVLSERLQESAFLLKNLKITLNDLRSGKERQEHYHYEEGIKEFVSYVNEGKEVLHDVATFSGEANGIEVDVAFQYNDQYSESILSFVNNVRTKDGGTHEVGFKTAMTRVFNDYARRINELKTKDKNLDGNDIREGLTAVVSVRIPEELLQFEGQTKSKLGTSEARSAVDSVVADKLPFYLEEKGQLSKSLVKKAIKAQQAREAARKAREDARSGKKNKRKDTLLSGKLTPAQSKNTEKNELYLVEGDSAGGSAKLGRDRKFQAILPLRGKVINTEKARLEDIFKNEEINTIIHTIGAGVGTDFKIEDSNYNRVIIMTDADTDGAHIQVLLLTFFFKYMKPLVQAGRVFIALPPLYKLEKGKGKTKRVEYAWTDEELNKLQKELGKGFTLQRYKGLGEMNPEQLWETTMNPETRTLIRVQVEDEVRSSKRVTTLMGDKVQPRREWIEKHVEFGMQEDQSILDNSEVQVLENDQFDEEEI
  
Inhibitor
Name:
BDBM50597278
Synonyms:
CHEMBL5196889
Type:
Small organic molecule
Emp. Form.:
C23H22FN5O6S
Mol. Mass.:
515.514
SMILES:
[H][C@@]1(OC[C@@H](CO1)NC(=O)c1ccc2SCC(=O)Nc2n1)[C@@H](O)Cc1c(F)cnc2ccc(OC)nc12 |r,wD:21.24,4.7,1.0,(-1.88,-1.31,;-1.49,.18,;-.73,1.51,;.81,1.5,;1.57,.17,;.8,-1.15,;-.72,-1.14,;3.11,.17,;3.88,1.5,;3.11,2.83,;5.42,1.5,;6.18,.16,;7.72,.15,;8.49,1.48,;10.02,1.47,;10.8,2.8,;10.04,4.14,;10.81,5.48,;8.49,4.15,;7.72,2.82,;6.18,2.82,;-3.01,.18,;-3.34,1.68,;-4.16,-.85,;-4.15,-2.39,;-2.82,-3.15,;-1.5,-2.37,;-2.81,-4.7,;-4.14,-5.47,;-5.47,-4.7,;-6.81,-5.48,;-8.14,-4.71,;-8.14,-3.16,;-9.48,-2.4,;-10.81,-3.17,;-6.81,-2.4,;-5.47,-3.16,)|
Structure:
Search PDB for entries with ligand similarity: