Reaction Details Report a problem with these data
Target
Biotin carboxylase
Ligand
BDBM32650
Substrate
Biotinyl-BCCP
Meas. Tech.
ACCase-Coupled Enzyme Assay
pH
8.0000±n/a
Temperature
296.1500±n/a K
IC50
25400±n/a nM
Citation
 Mochalkin, I; Miller, JR; Narasimhan, L; Thanabal, V; Erdman, P; Cox, PB; Prasad, JV; Lightle, S; Huband, MD; Stover, CK Discovery of antibacterial biotin carboxylase inhibitors by virtual screening and fragment-based approaches. ACS Chem Biol 4:473-83 (2009) [PubMed]  Article 
Target
Name:
Biotin carboxylase
Synonyms:
ACC | Acetyl-CoA carboxylase subunit A | ACCC_ECOLI | accC | fabG
Type:
A component of the acetyl coenzyme A carboxylase complex
Mol. Mass.:
49324.23
Organism:
Escherichia coli (strain K12)
Description:
The accC gene was amplified by PCR from E. coli genomic DNA. The recombinant protein was expressed and purified from E. coli.
Residue:
449
Sequence:
MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGLQEK
  
Inhibitor
Name:
BDBM32650
Synonyms:
1,3,5-triazine-2,4-diamine, 4
Type:
Small organic molecule
Emp. Form.:
C11H13N5O2
Mol. Mass.:
247.11
SMILES:
c1ccc(cc1)OCCOc2nc(nc(n2)N)N
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
Biotinyl-BCCP
Synonyms:
Biotin carboxyl carrier protein of acetyl-CoA carboxylase | BCCP_ECOLI | accB | fabE
Type:
biotin binding protein
Mol. Mass.:
16678.47
Organism:
Escherichia coli (strain K12)
Description:
n/a
Residue:
156
Sequence:
MDIRKIKKLIELVEESGISELEISEGEESVRISRAAPAASFPVMQQAYAAPMMQQPAQSNAAAPATVPSMEAPAAAEISGHIVRSPMVGTFYRTPSPDAKAFIEVGQKVNVGDTLCIVEAMKMMNQIEADKSGTVKAILVESGQPVEFDEPLVVIE