EC Number | Crystallization (Comment) | Organism |
---|---|---|
2.5.1.78 | molecular modeling of enzyme in complex with inhibitor 3-(1,3,7-trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl)pentane 1-phosphate. The pyrazolopyrimidinedione ring of the ligand is stacked with the indole ring of Trp27. The phosphate of the ligand is extensively hydrogen bonded with the one water molecule, the side chain nitrogens of Arg128, as well as the backbone nitrogens of Gln86 and Thr87 and the side-chain hydroxyl of Thr87. The ribityl hydroxyl groups are hydrogen bonded to the backbone nitrogen and oxygen of Asn114, the side-chain oxygens of Glu61, and the backbone nitrogen of Ile60. The pyrazolopyrimidinedione ring of the ligand is hydrogen bonded to the backbone nitrogen of Ala59, the backbone nitrogen of Ile83, backbone oxygen of Val81, and the side-chain nitrogen of Lys138 | Mycobacterium tuberculosis |
2.5.1.78 | molecular modeling of enzyme in complex with inhibitor 3-(1,3,7-trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl)pentane 1-phosphate. The pyrazolopyrimidinedione ring of the ligand is stacked with the indole ring of Trp27. The phosphate of the ligand is extensively hydrogen bonded with the one water molecule, the side chain nitrogens of Arg128, as well as the backbone nitrogens of Gln86 and Thr87 and the side-chain hydroxyl of Thr87. The ribityl hydroxyl groups are hydrogen bonded to the backbone nitrogen and oxygen of Asn114, the side-chain oxygens of Glu61, and the backbone nitrogen of Ile60. The pyrazolopyrimidinedione ring of the ligand is hydrogen bonded to the backbone nitrogen of Ala59, the backbone nitrogen of Ile83, backbone oxygen of Val81, and the side-chain nitrogen of Lys138 | Candida albicans |
EC Number | Inhibitors | Comment | Organism | Structure |
---|---|---|---|---|
2.5.1.78 | 3-(1,3,7-trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl)butane 1-phosphate | competitive | Candida albicans | |
2.5.1.78 | 3-(1,3,7-trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl)butane 1-phosphate | competitive | Mycobacterium tuberculosis | |
2.5.1.78 | 3-(1,3,7-trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl)butane 1-phosphate | competitive | Pyricularia grisea | |
2.5.1.78 | 3-(1,3,7-trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl)pentane 1-phosphate | competitive | Candida albicans | |
2.5.1.78 | 3-(1,3,7-trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl)pentane 1-phosphate | competitive | Mycobacterium tuberculosis | |
2.5.1.78 | 3-(1,3,7-trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl)pentane 1-phosphate | competitive | Pyricularia grisea | |
2.5.1.78 | 3-[4,6-dioxo-4,5,6,7-tetrahydro-1-D-ribityl-1H-pyrazolo[3,4-d]pyrimidin-3-yl]propyl 1-phosphate | competitive | Candida albicans | |
2.5.1.78 | 3-[4,6-dioxo-4,5,6,7-tetrahydro-1-D-ribityl-1H-pyrazolo[3,4-d]pyrimidin-3-yl]propyl 1-phosphate | competitive | Mycobacterium tuberculosis | |
2.5.1.78 | 3-[4,6-dioxo-4,5,6,7-tetrahydro-1-D-ribityl-1H-pyrazolo[3,4-d]pyrimidin-3-yl]propyl 1-phosphate | mixed type inhibition | Pyricularia grisea | |
2.5.1.78 | 4-[4,6-dioxo-4,5,6,7-tetrahydro1-D-ribityl-1H-pyrazolo[3,4-d]-pyrimidin-3-yl]butyl 1-phosphate | competitive | Candida albicans | |
2.5.1.78 | 4-[4,6-dioxo-4,5,6,7-tetrahydro1-D-ribityl-1H-pyrazolo[3,4-d]-pyrimidin-3-yl]butyl 1-phosphate | competitive | Mycobacterium tuberculosis | |
2.5.1.78 | 5-[4,6-dioxo-4,5,6,7-tetrahydro-1-D-ribityl-1H-pyrazolo[3,4-d]pyrimidin-3-yl]pentyl 1-phosphate | competitive | Candida albicans | |
2.5.1.78 | 5-[4,6-dioxo-4,5,6,7-tetrahydro-1-D-ribityl-1H-pyrazolo[3,4-d]pyrimidin-3-yl]pentyl 1-phosphate | competitive | Mycobacterium tuberculosis |
EC Number | Organism | UniProt | Comment | Textmining |
---|---|---|---|---|
2.5.1.78 | Candida albicans | - |
- |
- |
2.5.1.78 | Mycobacterium tuberculosis | - |
- |
- |
2.5.1.78 | Pyricularia grisea | - |
- |
- |
EC Number | Temperature Optimum [°C] | Temperature Optimum Maximum [°C] | Comment | Organism |
---|---|---|---|---|
2.5.1.78 | 27 | - |
assay at | Mycobacterium tuberculosis |
2.5.1.78 | 27 | - |
assay at | Pyricularia grisea |
2.5.1.78 | 37 | - |
assay at | Candida albicans |
EC Number | pH Optimum Minimum | pH Optimum Maximum | Comment | Organism |
---|---|---|---|---|
2.5.1.78 | 7 | - |
assay at | Mycobacterium tuberculosis |
2.5.1.78 | 7 | - |
assay at | Candida albicans |
2.5.1.78 | 7 | - |
assay at | Pyricularia grisea |
EC Number | Ki Value [mM] | Ki Value maximum [mM] | Inhibitor | Comment | Organism | Structure |
---|---|---|---|---|---|---|
2.5.1.78 | 0.0000008 | - |
3-(1,3,7-trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl)pentane 1-phosphate | pH 7.0, 27°C | Pyricularia grisea | |
2.5.1.78 | 0.0000009 | - |
3-(1,3,7-trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl)pentane 1-phosphate | pH 7.0, 27°C | Candida albicans | |
2.5.1.78 | 0.0000013 | - |
4-[4,6-dioxo-4,5,6,7-tetrahydro1-D-ribityl-1H-pyrazolo[3,4-d]-pyrimidin-3-yl]butyl 1-phosphate | pH 7.0, 27°C | Candida albicans | |
2.5.1.78 | 0.000002 | - |
3-(1,3,7-trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl)butane 1-phosphate | pH 7.0, 27°C | Pyricularia grisea | |
2.5.1.78 | 0.0000037 | - |
3-[4,6-dioxo-4,5,6,7-tetrahydro-1-D-ribityl-1H-pyrazolo[3,4-d]pyrimidin-3-yl]propyl 1-phosphate | pH 7.0, 27°C | Candida albicans | |
2.5.1.78 | 0.0000041 | - |
4-[4,6-dioxo-4,5,6,7-tetrahydro1-D-ribityl-1H-pyrazolo[3,4-d]-pyrimidin-3-yl]butyl 1-phosphate | pH 7.0, 27°C | Mycobacterium tuberculosis | |
2.5.1.78 | 0.0000047 | - |
5-[4,6-dioxo-4,5,6,7-tetrahydro-1-D-ribityl-1H-pyrazolo[3,4-d]pyrimidin-3-yl]pentyl 1-phosphate | pH 7.0, 27°C | Mycobacterium tuberculosis | |
2.5.1.78 | 0.0000077 | - |
5-[4,6-dioxo-4,5,6,7-tetrahydro-1-D-ribityl-1H-pyrazolo[3,4-d]pyrimidin-3-yl]pentyl 1-phosphate | pH 7.0, 27°C | Candida albicans | |
2.5.1.78 | 0.000014 | - |
3-(1,3,7-trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl)butane 1-phosphate | pH 7.0, 27°C | Candida albicans | |
2.5.1.78 | 0.000015 | - |
3-(1,3,7-trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl)butane 1-phosphate | pH 7.0, 27°C | Mycobacterium tuberculosis | |
2.5.1.78 | 0.00003 | - |
3-(1,3,7-trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl)pentane 1-phosphate | pH 7.0, 27°C | Mycobacterium tuberculosis | |
2.5.1.78 | 0.00004 | - |
3-[4,6-dioxo-4,5,6,7-tetrahydro-1-D-ribityl-1H-pyrazolo[3,4-d]pyrimidin-3-yl]propyl 1-phosphate | pH 7.0, 27°C | Mycobacterium tuberculosis | |
2.5.1.78 | 0.000101 | - |
3-[4,6-dioxo-4,5,6,7-tetrahydro-1-D-ribityl-1H-pyrazolo[3,4-d]pyrimidin-3-yl]propyl 1-phosphate | pH 7.0, 27°C | Pyricularia grisea |