Reaction Details Report a problem with these data
Target
3-oxoacyl-[acyl-carrier-protein] synthase 1
Ligand
BDBM93057
Substrate
n/a
Meas. Tech.
Binding Fluorescence Titrations
pH
8.5±0
Ki
6.90e+4± 2.0e+3 nM
Citation
 Kapilashrami, K; Bommineni, GR; Machutta, CA; Kim, P; Lai, CT; Simmerling, C; Picart, F; Tonge, PJ Thiolactomycin-based ß-Ketoacyl-AcpM Synthase A (KasA) Inhibitors: FRAGMENT-BASED INHIBITOR DISCOVERY USING TRANSIENT ONE-DIMENSIONAL NUCLEAR OVERHAUSER EFFECT NMR SPECTROSCOPY. J Biol Chem 288:6045-52 (2013) [PubMed]  Article 
Target
Name:
3-oxoacyl-[acyl-carrier-protein] synthase 1
Synonyms:
Beta-ketoacyl-ACP synthase (KasA) C171Q | KASA_MYCTO | kasA
Type:
Protein
Mol. Mass.:
43305.57
Organism:
Mycobacterium tuberculosis
Description:
P9WQD8
Residue:
416
Sequence:
MSQPSTANGGFPSVVVTAVTATTSISPDIESTWKGLLAGESGIHALEDEFVTKWDLAVKIGGHLKDPVDSHMGRLDMRRMSYVQRMGKLLGGQLWESAGSPEVDPDRFAVVVGTGLGGAERIVESYDLMNAGGPRKVSPLAVQMIMPNGAAAVIGLQLGARAGVMTPVSACSSGSEAIAHAWRQIVMGDADVAVCGGVEGPIEALPIAAFSMMRAMSTRNDEPERASRPFDKDRDGFVFGEAGALMLIETEEHAKARGAKPLARLLGAGITSDAFHMVAPAADGVRAGRAMTRSLELAGLSPADIDHVNAHGTATPIGDAAEANAIRVAGCDQAAVYAPKSALGHSIGAVGALESVLTVLTLRDGVIPPTLNYETPDPEIDLDVVAGEPRYGDYRYAVNNSFGFGGHNVALAFGRY
  
Inhibitor
Name:
BDBM93057
Synonyms:
TLM analog, 14
Type:
Small molecule
Emp. Form.:
C20H23FO2S
Mol. Mass.:
346.459
SMILES:
C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(F)cc2)C1=O |r|
Structure:
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