Target
DNA gyrase subunit A/B
Ligand
BDBM50510293
Substrate
n/a
Meas. Tech.
ChEMBL_1841327 (CHEMBL4341626)
IC50
1600±n/a nM
Citation
 Thalji, RKRaha, KAndreotti, DChecchia, ACui, HMeneghelli, GProfeta, RTonelli, FTommasi, SBakshi, TDonovan, BTHowells, AJain, SNixon, CQuinque, GMcCloskey, LBax, BDNeu, MChan, PFStavenger, RA Structure-guided design of antibacterials that allosterically inhibit DNA gyrase. Bioorg Med Chem Lett 29:1407-1412 (2019) [PubMed]  Article 
Target
Name:
DNA gyrase subunit A/B
Synonyms:
DNA Gyrase | DNA gyrase A/B
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 | DNA gyrase subunit A (gyrA) | GYRA_ECOLI | gyrA | hisW | nalA | parD
Type:
Enzyme Subunit
Mol. Mass.:
96935.15
Organism:
Escherichia coli (strain K12)
Description:
n/a
Residue:
875
Sequence:
MSDLAREITPVNIEEELKSSYLDYAMSVIVGRALPDVRDGLKPVHRRVLYAMNVLGNDWNKAYKKSARVVGDVIGKYHPHGDSAVYDTIVRMAQPFSLRYMLVDGQGNFGSIDGDSAAAMRYTEIRLAKIAHELMADLEKETVDFVDNYDGTEKIPDVMPTKIPNLLVNGSSGIAVGMATNIPPHNLTEVINGCLAYIDDEDISIEGLMEHIPGPDFPTAAIINGRRGIEEAYRTGRGKVYIRARAEVEVDAKTGRETIIVHEIPYQVNKARLIEKIAELVKEKRVEGISALRDESDKDGMRIVIEVKRDAVGEVVLNNLYSQTQLQVSFGINMVALHHGQPKIMNLKDIIAAFVRHRREVVTRRTIFELRKARDRAHILEALAVALANIDPIIELIRHAPTPAEAKTALVANPWQLGNVAAMLERAGDDAARPEWLEPEFGVRDGLYYLTEQQAQAILDLRLQKLTGLEHEKLLDEYKELLDQIAELLRILGSADRLMEVIREELELVREQFGDKRRTEITANSADINLEDLITQEDVVVTLSHQGYVKYQPLSEYEAQRRGGKGKSAARIKEEDFIDRLLVANTHDHILCFSSRGRVYSMKVYQLPEATRGARGRPIVNLLPLEQDERITAILPVTEFEEGVKVFMATANGTVKKTVLTEFNRLRTAGKVAIKLVDGDELIGVDLTSGEDEVMLFSAEGKVVRFKESSVRAMGCNTTGVRGIRLGEGDKVVSLIVPRGDGAILTATQNGYGKRTAVAEYPTKSRATKGVISIKVTERNGLVVGAVQVDDCDQIMMITDAGTLVRTRVSEISIVGRNTQGVILIRTAEDENVVGLQRVAEPVDEEDLDTIDGSAAEGDDEIAPEVDVDDEPEEE
  
Component 2
Name:
DNA gyrase subunit B
Synonyms:
DNA gyrase subunit B | DNA gyrase subunit B (gyrB) | GYRB_ECOLI | Type IIA topoisomerase subunit GyrB | acrB | cou | gyrB | himB | hisU | nalC | parA | pcbA
Type:
Enzyme Subunit
Mol. Mass.:
89941.28
Organism:
Escherichia coli (strain K12)
Description:
P0AES6
Residue:
804
Sequence:
MSNSYDSSSIKVLKGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLHAGGKFDDNSYKVSGGLHGVGVSVVNALSQKLELVIQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWPSLETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHYEGGIKAFVEYLNKNKTPIHPNIFYFSTEKDGIGVEVALQWNDGFQENIYCFTNNIPQRDGGTHLAGFRAAMTRTLNAYMDKEGYSKKAKVSATGDDAREGLIAVVSVKVPDPKFSSQTKDKLVSSEVKSAVEQQMNELLAEYLLENPTDAKIVVGKIIDAARAREAARRAREMTRRKGALDLAGLPGKLADCQERDPALSELYLVEGDSAGGSAKQGRNRKNQAILPLKGKILNVEKARFDKMLSSQEVATLITALGCGIGRDEYNPDKLRYHSIIIMTDADVDGSHIRTLLLTFFYRQMPEIVERGHVYIAQPPLYKVKKGKQEQYIKDDEAMDQYQISIALDGATLHTNASAPALAGEALEKLVSEYNATQKMINRMERRYPKAMLKELIYQPTLTEADLSDEQTVTRWVNALVSELNDKEQHGSQWKFDVHTNAEQNLFEPIVRVRTHGVDTDYPLDHEFITGGEYRRICTLGEKLRGLLEEDAFIERGERRQPVASFEQALDWLVKESRRGLSIQRYKGLGEMNPEQLWETTMDPESRRMLRVTVKDAIAADQLFTTLMGDAVEPRRAFIEENALKAANIDI
  
Inhibitor
Name:
BDBM50510293
Synonyms:
CHEMBL4528547
Type:
Small organic molecule
Emp. Form.:
C20H16ClN3O2
Mol. Mass.:
365.813
SMILES:
NC[C@H](Oc1noc2ccc(nc12)-c1ccccc1Cl)c1ccccc1 |r|
Structure:
Search PDB for entries with ligand similarity: