Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM18753
Substrate
BDBM18754
Meas. Tech.
Thymidylate Synthase (TS) Assay
pH
7.4±n/a
Temperature
293.15±n/a K
Ki
4100±n/a nM
Citation
 Finer-Moore, JS; Anderson, AC; O'Neil, RH; Costi, MP; Ferrari, S; Krucinski, J; Stroud, RM The structure of Cryptococcus neoformans thymidylate synthase suggests strategies for using target dynamics for species-specific inhibition. Acta Crystallogr D Biol Crystallogr 61:1320-34 (2005) [PubMed]  Article 
Target
Name:
Thymidylate synthase
Synonyms:
TMP1 | TSase | TYSY_CRYNB | Thymidylate Synthase (TS)
Type:
Enzyme
Mol. Mass.:
35863.57
Organism:
Cryptococcus neoformans
Description:
n/a
Residue:
317
Sequence:
MTATIDDQEKNQRSNPDHEEYQYLDLIRRIINVGEVRPDRTGTGTVALFAPPSFRFSLADNTLPLLTTKRVFLRGVIAELLWFVSGCTDAKMLSSQGVGIWDGNGSKEFLEKVGLGHRREGDLGPVYGFQWRHFGAEYTDADGDYKGKGVDQLQRVIDTIKNNPTDRRIILSAWNPKDLPLMALPPCHMFCQFFVSLPPADSPGSKPKLSCLMYQRSCDLGLGVPFNIASYALLTHMIALITDTEPHEFILQMGDAHVYRDHVEPLKTQLEREPRDFPKLKWARSKEEIGDIDGFKVEDFVVEGYKPWGKIDMKMSA
  
Inhibitor
Name:
BDBM18753
Synonyms:
4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8,10-pentaen-2-one | GA9
Type:
Small organic molecule
Emp. Form.:
C24H13Br2ClO4
Mol. Mass.:
560.619
SMILES:
Oc1ccc(cc1Br)C1(OC(=O)c2ccc(Cl)c3cccc1c23)c1ccc(O)c(Br)c1
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM18754
Synonyms:
(2S)-2-[(4-{11-amino-13-oxo-2,4,8,10,12-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),11-dien-4-yl}phenyl)formamido]pentanedioate | 5,10-Methylene-THF | 5,10-Methylenetetrahydrofolate
Type:
Small organic molecule
Emp. Form.:
C20H21N7O6
Mol. Mass.:
455.4251
SMILES:
Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Structure:
Search PDB for entries with ligand similarity: