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Target
Dihydrofolate reductase
Ligand
BDBM18049
Substrate
BDBM18044
Meas. Tech.
Determination of the Inhibition Constant KI
pH
7.5±n/a
Temperature
298.15±n/a K
Ki
11.5±n/a nM
Citation
 Summerfield, RL; Daigle, DM; Mayer, S; Mallik, D; Hughes, DW; Jackson, SG; Sulek, M; Organ, MG; Brown, ED; Junop, MS A 2.13 A structure of E. coli dihydrofolate reductase bound to a novel competitive inhibitor reveals a new binding surface involving the M20 loop region. J Med Chem 49:6977-86 (2006) [PubMed]  Article 
Target
Name:
Dihydrofolate reductase
Synonyms:
Bacterial dihydrofolate reductase | DYR_ECOLI | Dihydrofolate Reductase (DHFR) | Tetrahydrofolate dehydrogenase | folA | tmrA
Type:
Enzyme
Mol. Mass.:
17991.61
Organism:
Escherichia coli
Description:
E. coli DHFR was expressed in BL21, and purified to homogeneity.
Residue:
159
Sequence:
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR
  
Inhibitor
Name:
BDBM18049
Synonyms:
3-({[(4-{[(carbamimidamidomethanimidoyl)sulfanyl]methyl}-2,5-dimethylphenyl)methyl]sulfanyl}methanimidoyl)guanidine | imidothiocarbamate analogue, 1
Type:
Small organic molecule
Emp. Form.:
C14H22N8S2
Mol. Mass.:
366.508
SMILES:
Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM18044
Synonyms:
(2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid | (S)-2-{4-[(2-Amino-4-hydroxy-7,8-dihydro-pteridin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid | dihydrofolic acid
Type:
Small organic molecule
Emp. Form.:
C19H21N7O6
Mol. Mass.:
443.4133
SMILES:
Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1 |c:27|
Structure:
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