Reaction Details Report a problem with these data
Target
DNA ligase A
Ligand
BDBM22983
Substrate
32P-labeled nicked duplex DNA substrate
Meas. Tech.
In Vitro Ligase Activity Assay
pH
8±n/a
Temperature
298.15±n/a K
IC50
27700±2000 nM
Citation
 Srivastava, SK; Tripathi, RP; Ramachandran, R NAD+-dependent DNA Ligase (Rv3014c) from Mycobacterium tuberculosis. Crystal structure of the adenylation domain and identification of novel inhibitors. J Biol Chem 280:30273-81 (2005) [PubMed]  Article 
Target
Name:
DNA ligase A
Synonyms:
DNA Ligase (MtuLigA) | DNLJ_MYCTU | NAD-dependent DNA ligase | Polydeoxyribonucleotide synthase [NAD(+)] | Polydeoxyribonucleotide synthase [NAD+] | lig | ligA
Type:
Enzyme
Mol. Mass.:
75276.13
Organism:
Mycobacterium tuberculosis
Description:
The C-terminally His-tagged full-length MtuLigA protein was cloned and expressed in E. coli.
Residue:
691
Sequence:
MSSPDADQTAPEVLRQWQALAEEVREHQFRYYVRDAPIISDAEFDELLRRLEALEEQHPELRTPDSPTQLVGGAGFATDFEPVDHLERMLSLDNAFTADELAAWAGRIHAEVGDAAHYLCELKIDGVALSLVYREGRLTRASTRGDGRTGEDVTLNARTIADVPERLTPGDDYPVPEVLEVRGEVFFRLDDFQALNASLVEEGKAPFANPRNSAAGSLRQKDPAVTARRRLRMICHGLGHVEGFRPATLHQAYLALRAWGLPVSEHTTLATDLAGVRERIDYWGEHRHEVDHEIDGVVVKVDEVALQRRLGSTSRAPRWAIAYKYPPEEAQTKLLDIRVNVGRTGRITPFAFMTPVKVAGSTVGQATLHNASEIKRKGVLIGDTVVIRKAGDVIPEVLGPVVELRDGSEREFIMPTTCPECGSPLAPEKEGDADIRCPNARGCPGQLRERVFHVASRNGLDIEVLGYEAGVALLQAKVIADEGELFALTERDLLRTDLFRTKAGELSANGKRLLVNLDKAKAAPLWRVLVALSIRHVGPTAARALATEFGSLDAIAAASTDQLAAVEGVGPTIAAAVTEWFAVDWHREIVDKWRAAGVRMVDERDESVPRTLAGLTIVVTGSLTGFSRDDAKEAIVARGGKAAGSVSKKTNYVVAGDSPGSKYDKAVELGVPILDEDGFRRLLADGPASRT
  
Inhibitor
Name:
BDBM22983
Synonyms:
ethyl 3-[({3-[({1-[(3aR,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl}carbamoyl)amino]phenyl}carbamoyl)amino]-3-[(3aS,6R,6aS)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]propanoate | glycosyl ureide-based inhibitor, 3
Type:
Small organic molecule
Emp. Form.:
C46H58N4O14
Mol. Mass.:
890.9711
SMILES:
CCOC(=O)CC(NC(=O)Nc1cccc(NC(=O)NC(CC(=O)OCC)C2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc2ccccc2)c1)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1 |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
32P-labeled nicked duplex DNA substrate
Synonyms:
n/a
Type:
Duplex DNA
Mol. Mass.:
3295.68
Organism:
n/a
Description:
n/a
Residue:
40
Sequence:
ATGTCCAGTGATCCAGCTAAGGTACGAGTCTATGTCCAGG