Target
Biotin carboxylase
Ligand
BDBM3436
Substrate
Biotinyl-BCCP
Meas. Tech.
ACCase-Coupled Enzyme Assay
pH
8±n/a
Temperature
296.15±n/a K
IC50
<1±n/a nM
Citation
 Mochalkin, IMiller, JRNarasimhan, LThanabal, VErdman, PCox, PBPrasad, JVLightle, SHuband, MDStover, 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 | ACCC_ECOLI | Acetyl-CoA carboxylase subunit A | 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:
BDBM3436
Synonyms:
6-(2,6-Dibromo-phenyl)-pyrido[2,3-d]pyrimidine-2,7-diamine | 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine | 6-arylpyrido[2,3-d]pyrimidine deriv. 18 | ACS Chem. Biol. Compound 1
Type:
Small organic molecule
Emp. Form.:
C13H9Br2N5
Mol. Mass.:
395.052
SMILES:
Nc1ncc2cc(c(N)nc2n1)-c1c(Br)cccc1Br |(-5.18,.33,;-3.84,1.1,;-3.84,2.64,;-2.51,3.41,;-1.17,2.64,;.16,3.41,;1.49,2.64,;1.49,1.1,;2.83,.33,;.16,.33,;-1.17,1.1,;-2.51,.33,;2.83,3.41,;2.83,4.95,;1.49,5.72,;4.16,5.72,;5.49,4.95,;5.49,3.41,;4.16,2.64,;4.16,1.1,)|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
Biotinyl-BCCP
Synonyms:
BCCP_ECOLI | Biotin carboxyl carrier protein of acetyl-CoA carboxylase | accB | fabE
Type:
biotin binding protein
Mol. Mass.:
16678.47
Organism:
Escherichia coli (strain K12)
Description:
n/a
Residue:
156
Sequence:
MDIRKIKKLIELVEESGISELEISEGEESVRISRAAPAASFPVMQQAYAAPMMQQPAQSNAAAPATVPSMEAPAAAEISGHIVRSPMVGTFYRTPSPDAKAFIEVGQKVNVGDTLCIVEAMKMMNQIEADKSGTVKAILVESGQPVEFDEPLVVIE