Reaction Details Report a problem with these data
Target
3-oxoacyl-[acyl-carrier-protein] synthase 1
Ligand
BDBM50241313
Substrate
n/a
Meas. Tech.
Binding Fluorescence Titrations
pH
8.5±0
Kd
2.260e+5± 9.0e+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:
β-ketoacyl-ACP synthase I (KasA) | 3-oxoacyl-[acyl-carrier-protein] synthase 1 | Beta-ketoacyl-ACP synthase (KasA) | KASA_MYCTU | kasA
Type:
Protein
Mol. Mass.:
43305.57
Organism:
Mycobacterium tuberculosis
Description:
P9WQD9
Residue:
416
Sequence:
MSQPSTANGGFPSVVVTAVTATTSISPDIESTWKGLLAGESGIHALEDEFVTKWDLAVKIGGHLKDPVDSHMGRLDMRRMSYVQRMGKLLGGQLWESAGSPEVDPDRFAVVVGTGLGGAERIVESYDLMNAGGPRKVSPLAVQMIMPNGAAAVIGLQLGARAGVMTPVSACSSGSEAIAHAWRQIVMGDADVAVCGGVEGPIEALPIAAFSMMRAMSTRNDEPERASRPFDKDRDGFVFGEAGALMLIETEEHAKARGAKPLARLLGAGITSDAFHMVAPAADGVRAGRAMTRSLELAGLSPADIDHVNAHGTATPIGDAAEANAIRVAGCDQAAVYAPKSALGHSIGAVGALESVLTVLTLRDGVIPPTLNYETPDPEIDLDVVAGEPRYGDYRYAVNNSFGFGGHNVALAFGRY
  
Inhibitor
Name:
BDBM50241313
Synonyms:
(5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2(5H)-one | (R)-(+)-Thiolactomycin | (R)-4-Hydroxy-3,5-dimethyl-5-((E)-2-methyl-buta-1,3-dienyl)-5H-thiophen-2-one | (R,E)-4-hydroxy-3,5-dimethyl-5-(2-methylbuta-1,3-dienyl)thiophen-2(5H)-one | 5R-Thiolactomycin | CHEMBL399043 | TLM analog, 1
Type:
Small organic molecule
Emp. Form.:
C11H14O2S
Mol. Mass.:
210.293
SMILES:
CC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O |r|
Structure:
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