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Target
DNA topoisomerase 4 subunit A/B
Ligand
BDBM50050549
Substrate
n/a
Meas. Tech.
ChEMBL_1873735 (CHEMBL4375024)
IC50
600±n/a nM
Citation
 Magarņ, G; Prati, F; Garofalo, B; Corso, G; Furlotti, G; Apicella, C; Mangano, G; D'Atanasio, N; Robinson, D; Di Giorgio, FP; Ombrato, R Virtual Screening Approach and Investigation of Structure-Activity Relationships To Discover Novel Bacterial Topoisomerase Inhibitors Targeting Gram-Positive and Gram-Negative Pathogens. J Med Chem 62:7445-7472 (2019) [PubMed]  Article 
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:
BDBM50050549
Synonyms:
GSK2140944 | Gepotidacin
Type:
Small organic molecule
Emp. Form.:
C24H28N6O3
Mol. Mass.:
448.5175
SMILES:
O=c1ccc2ncc(=O)n3[C@H](CN4CCC(CC4)NCc4cc5CCCOc5cn4)Cn1c23 |r|
Structure:
Search PDB for entries with ligand similarity: