Application | Comment | Organism |
---|---|---|
drug development | lead compound for design of antimicrobacterial inhibitors | Mycobacterium tuberculosis |
Crystallization (Comment) | Organism |
---|---|
structure-based molecular modelling of the missing loop 2 (PDB: 1EYE) using Escherichia coli DHPS (PDB: 1AJZ) for further docking approaches, (i) extraction and docking of pterin monophosphate (PtP), KD(PtP): 0.5 microM, (ii) ternary complex of dapson docked with enzyme-PtP complex, KD(dapson): 0.2 microM, contacts with residues S53, R54, P55, F182, K213, (iii) ternary complex of pteroic acid (PTA) docked with enzyme-PtP complex, contacts with pterin- and 4-aminobenzoate-binding regions, (iv) inhibitor complex with dipeptide Trp-Lys (WK), contacts with residues E51, S53, D21, D86, K213, R253, and four water molecules, KD(WK): 0.23 nM | Mycobacterium tuberculosis |
Inhibitors | Comment | Organism | Structure |
---|---|---|---|
dapson | KD: 0.2 microM according to molecular modelling | Mycobacterium tuberculosis | |
Pteroic acid | PTA, product analog, binds pterin- and 4-aminobenzoate-binding regions | Mycobacterium tuberculosis | |
Trp-Lys | WK, highly potent with KD: 0.23 nM according to structure-based molecular modelling and docking, overlaps with pterin monophosphate and pteroic acid binding regions, highly selective for microbial DHPS compared to human pterin and folate-binding enzymes (dihydrofolate reductase, thymidylate synthase) | Mycobacterium tuberculosis |
Natural Substrates | Organism | Comment (Nat. Sub.) | Natural Products | Comment (Nat. Pro.) | Rev. | Reac. |
---|---|---|---|---|---|---|
4-aminobenzoate + (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate | Mycobacterium tuberculosis | - |
diphosphate + 7,8-dihydropteroate | - |
? | |
4-aminobenzoate + (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate | Mycobacterium tuberculosis H37Rv | - |
diphosphate + 7,8-dihydropteroate | - |
? |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Mycobacterium tuberculosis | P9WND1 | - |
- |
Mycobacterium tuberculosis H37Rv | P9WND1 | - |
- |
Substrates | Comment Substrates | Organism | Products | Comment (Products) | Rev. | Reac. |
---|---|---|---|---|---|---|
4-aminobenzoate + (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate | - |
Mycobacterium tuberculosis | diphosphate + 7,8-dihydropteroate | - |
? | |
4-aminobenzoate + (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate | - |
Mycobacterium tuberculosis H37Rv | diphosphate + 7,8-dihydropteroate | - |
? |
Synonyms | Comment | Organism |
---|---|---|
6-hydroxymethyl-7,8-dihydropteroate synthase | - |
Mycobacterium tuberculosis |
DHPS | - |
Mycobacterium tuberculosis |