Reaction Details Report a problem with these data
Target
o-succinylbenzoate synthase
Ligand
BDBM181041
Substrate
n/a
Meas. Tech.
MenE-MenB Coupled Assay
pH
7.4±n/a
IC50
1.7e+2± 5e+1 nM
Comments
extracted
Citation
 Matarlo, JS; Evans, CE; Sharma, I; Lavaud, LJ; Ngo, SC; Shek, R; Rajashankar, KR; French, JB; Tan, DS; Tonge, PJ Mechanism of MenE inhibition by acyl-adenylate analogues and discovery of novel antibacterial agents. Biochemistry 54:6514-24 (2015) [PubMed]  Article 
Target
Name:
o-succinylbenzoate synthase
Synonyms:
MENC_ECOLI | menC | o-Succinylbenzoyl-CoA synthase (MenE)
Type:
Protein
Mol. Mass.:
35465.11
Organism:
Escherichia coli K-12 (Enterobacteria)
Description:
n/a
Residue:
320
Sequence:
MRSAQVYRWQIPMDAGVVLRDRRLKTRDGLYVCLREGEREGWGEISPLPGFSQETWEEAQSVLLAWVNNWLAGDCELPQMPSVAFGVSCALAELTDTLPQAANYRAAPLCNGDPDDLILKLADMPGEKVAKVKVGLYEAVRDGMVVNLLLEAIPDLHLRLDANRAWTPLKGQQFAKYVNPDYRDRIAFLEEPCKTRDDSRAFARETGIAIAWDESLREPDFAFVAEEGVRAVVIKPTLTGSLEKVREQVQAAHALGLTAVISSSIESSLGLTQLARIAAWLTPDTIPGLDTLDLMQAQQVRRWPGSTLPVVEVDALERLL
  
Inhibitor
Name:
BDBM181041
Synonyms:
5'-O-(N-[4-(2-(2-Methoxy-3,4-dioxocyclobut-1-enyl)phenyl)-4-oxobutanoyl]sulfamoyl)-adenosine (4, Squarate)
Type:
Small organic molecule
Emp. Form.:
C24H22N6O11S
Mol. Mass.:
602.53
SMILES:
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2ccccc2-c2c(O)c(=O)c2=O)[C@@H](O)[C@H]1O |r,wU:12.14,10.11,wD:38.42,40.45,(5.42,6.41,;5.5,4.87,;6.88,4.17,;6.96,2.64,;5.66,1.8,;4.29,2.5,;2.85,1.94,;1.89,3.14,;2.72,4.43,;4.21,4.03,;1.52,1.17,;.27,2.08,;-.97,1.17,;-2.3,1.94,;-3.64,1.17,;-4.97,1.94,;-4.2,3.28,;-5.74,3.28,;-6.31,1.17,;-7.64,1.94,;-7.64,3.48,;-8.97,1.17,;-10.31,1.94,;-11.64,1.17,;-11.64,-.37,;-12.97,1.94,;-14.31,1.17,;-15.64,1.94,;-15.64,3.48,;-14.31,4.25,;-12.97,3.48,;-11.64,4.25,;-11.64,5.79,;-12.73,6.88,;-10.1,5.79,;-9.01,6.88,;-10.1,4.25,;-9.01,3.17,;-.5,-.29,;-1.4,-1.54,;1.04,-.29,;1.95,-1.54,)|
Structure:
Search PDB for entries with ligand similarity: