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Target
Bifunctional purine biosynthesis protein ATIC
Ligand
BDBM22588
Substrate
BDBM22579
Meas. Tech.
AICAR Tfase Inhibition Assay
pH
7.5000±n/a
Temperature
295.1500±n/a K
Ki
>100000±n/a nM
Citation
 Xu, L; Chong, Y; Hwang, I; D'Onofrio, A; Amore, K; Beardsley, GP; Li, C; Olson, AJ; Boger, DL; Wilson, IA Structure-based design, synthesis, evaluation, and crystal structures of transition state analogue inhibitors of inosine monophosphate cyclohydrolase. J Biol Chem 282:13033-46 (2007) [PubMed]  Article 
Target
Name:
Bifunctional purine biosynthesis protein ATIC
Synonyms:
Aminoimidazole carboxamide ribonucleotide transformylase (AICAR Tfase) | Inosinicase | 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase | IMP cyclohydrolase | Bifunctional purine biosynthesis protein PURH | 5-aminoimidazole-4-carboxamide-ribonucleotide transformylase | IMP synthetase | Phosphoribosylaminoimidazolecarboxamide formyltransferase | Thymidylate synthase/GAR transformylase/AICAR transformylase | AICAR Tfase | IMP Cyclohydrolase (IMPCH) | AICAR transformylase | PUR9_HUMAN | ATIC | PURH
Type:
Protein
Mol. Mass.:
64616.62
Organism:
Human
Description:
P31939
Residue:
592
Sequence:
MAPGQLALFSVSDKTGLVEFARNLTALGLNLVASGGTAKALRDAGLAVRDVSELTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMARLDFNLIRVVACNLYPFVKTVASPGVTVEEAVEQIDIGGVTLLRAAAKNHARVTVVCEPEDYVVVSTEMQSSESKDTSLETRRQLALKAFTHTAQYDEAISDYFRKQYSKGVSQMPLRYGMNPHQTPAQLYTLQPKLPITVLNGAPGFINLCDALNAWQLVKELKEALGIPAAASFKHVSPAGAAVGIPLSEDEAKVCMVYDLYKTLTPISAAYARARGADRMSSFGDFVALSDVCDVPTAKIISREVSDGIIAPGYEEEALTILSKKKNGNYCVLQMDQSYKPDENEVRTLFGLHLSQKRNNGVVDKSLFSNVVTKNKDLPESALRDLIVATIAVKYTQSNSVCYAKNGQVIGIGAGQQSRIHCTRLAGDKANYWWLRHHPQVLSMKFKTGVKRAEISNAIDQYVTGTIGEDEDLIKWKALFEEVPELLTEAEKKEWVEKLTEVSISSDAFFPFRDNVDRAKRSGVAYIAAPSGSAADKVVIEACDELGIILAHTNLRLFHH
  
Inhibitor
Name:
BDBM22588
Synonyms:
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,2,4-trioxo-1H,3H,4H,7H-2,1,3,5,7-imidazo[4,5-c][1,2,6]thiadiazin-7-yl)oxolan-2-yl]methoxy}phosphonic acid | Nucleotide, 3
Type:
Nucleoside or nucleotide
Emp. Form.:
C9H13N4O10PS
Mol. Mass.:
400.01
SMILES:
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r|
Structure:
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Substrate
Name:
BDBM22579
Synonyms:
Aminoimidazole-4-carboxamide ribonucleotide | CHEMBL483849 | ZMP | {[(2R,3S,4R,5R)-5-(5-amino-4-carbamoyl-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid | AICAR
Type:
Nucleoside or nucleotide
Emp. Form.:
C9H15N4O8P
Mol. Mass.:
338.06
SMILES:
c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N
Structure:
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