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Literature summary for 4.2.1.1 extracted from
- Mycobacterial carbonic anhydrase inhibition with phenolic acids and esters kinetic and computational investigations (2016), Org. Biomol. Chem., 14, 8322-8330 .
Inhibitors
| Inhibitors | Comment | Organism | Structure |
|---|---|---|---|
| (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | - |
Mycobacterium tuberculosis |  |
| (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | - |
Mycobacterium tuberculosis | |
| 2-(3-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | - |
Mycobacterium tuberculosis | |
| 2-(3-hydroxyphenyl)ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | - |
Mycobacterium tuberculosis | |
| 2-(4-hydroxyphenyl)ethyl (2E)-3-(3-hydroperoxy-4-hydroxyphenyl)prop-2-enoate | - |
Mycobacterium tuberculosis | |
| 2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | - |
Mycobacterium tuberculosis | |
| 2-[3-[2-(3-hydroxyphenyl)ethoxy]phenyl]ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | - |
Mycobacterium tuberculosis | |
| 2-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | - |
Mycobacterium tuberculosis | |
| 4-coumaric acid | - |
Mycobacterium tuberculosis | |
| benzyl (2E)-3-(3-hydroperoxy-4-hydroxyphenyl)prop-2-enoate | - |
Mycobacterium tuberculosis | |
| benzyl 4-coumarate | - |
Mycobacterium tuberculosis | |
| additional information | inhibitor molecular docking simulations using the three-dimensional structure of the thiocyanate-bound Mtb Rv1248 enzyme, PDB ID 1YLK, binding structures, overview; inhibitor molecular docking simulations using the three-dimensional structure of the thiocyanate-bound Mtb Rv3588c enzyme, PDB ID 2A5V, binding structures, overview | Mycobacterium tuberculosis |
Metals/Ions
| Metals/Ions | Comment | Organism | Structure |
|---|---|---|---|
| Zn2+ | required, metalloenzyme | Mycobacterium tuberculosis | |
Natural Substrates/ Products (Substrates)
| Natural Substrates | Organism | Comment (Nat. Sub.) | Natural Products | Comment (Nat. Pro.) | Rev. | Reac. |
|---|---|---|---|---|---|---|
| H2CO3 | Mycobacterium tuberculosis | - |
CO2 + H2O | - |
r | |
| H2CO3 | Mycobacterium tuberculosis H37Rv | - |
CO2 + H2O | - |
r | |
| H2CO3 | Mycobacterium tuberculosis ATCC 25618 | - |
CO2 + H2O | - |
r | |
Organism
| Organism | UniProt | Comment | Textmining |
|---|---|---|---|
| Mycobacterium tuberculosis | P96878 | - |
- |
| Mycobacterium tuberculosis ATCC 25618 | P96878 | - |
- |
| Mycobacterium tuberculosis H37Rv | P96878 | - |
- |
Substrates and Products (Substrate)
| Substrates | Comment Substrates | Organism | Products | Comment (Products) | Rev. | Reac. |
|---|---|---|---|---|---|---|
| H2CO3 | - |
Mycobacterium tuberculosis | CO2 + H2O | - |
r | |
| H2CO3 | - |
Mycobacterium tuberculosis H37Rv | CO2 + H2O | - |
r | |
| H2CO3 | - |
Mycobacterium tuberculosis ATCC 25618 | CO2 + H2O | - |
r | |
| additional information | enzyme activity measurement by stopped-flow CO2 hydrase assay | Mycobacterium tuberculosis | ? | - |
? | |
| additional information | enzyme activity measurement by stopped-flow CO2 hydrase assay | Mycobacterium tuberculosis H37Rv | ? | - |
? | |
| additional information | enzyme activity measurement by stopped-flow CO2 hydrase assay | Mycobacterium tuberculosis ATCC 25618 | ? | - |
? | |
Subunits
| Subunits | Comment | Organism |
|---|---|---|
| dimer | beta-CAs act as dimeric structures | Mycobacterium tuberculosis |
Synonyms
| Synonyms | Comment | Organism |
|---|---|---|
| beta-CA | - |
Mycobacterium tuberculosis |
| beta-carbonic anhydrase | - |
Mycobacterium tuberculosis |
| canA | - |
Mycobacterium tuberculosis |
| canB | - |
Mycobacterium tuberculosis |
| cynT | - |
Mycobacterium tuberculosis |
| mtcA1 | - |
Mycobacterium tuberculosis |
| mtcA2 | - |
Mycobacterium tuberculosis |
| MTCY373.03 | - |
Mycobacterium tuberculosis |
| Rv1248 | - |
Mycobacterium tuberculosis |
| Rv1284 | - |
Mycobacterium tuberculosis |
| Rv3273 | - |
Mycobacterium tuberculosis |
| Rv3588c | - |
Mycobacterium tuberculosis |
Temperature Optimum [°C]
| Temperature Optimum [°C] | Temperature Optimum Maximum [°C] | Comment | Organism |
|---|---|---|---|
| 25 | - |
assay at | Mycobacterium tuberculosis |
pH Optimum
| pH Optimum Minimum | pH Optimum Maximum | Comment | Organism |
|---|---|---|---|
| 8.3 | - |
assay at | Mycobacterium tuberculosis |
Ki Value [mM]
| Ki Value [mM] | Ki Value maximum [mM] | Inhibitor | Comment | Organism | Structure |
|---|---|---|---|---|---|
| 0.00184 | - |
benzyl 4-coumarate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00187 | - |
2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.0023 | - |
2-(3-hydroxyphenyl)ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00232 | - |
2-(3-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.0024 | - |
(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00269 | - |
4-coumaric acid | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00319 | - |
benzyl (2E)-3-(3-hydroperoxy-4-hydroxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.0032 | - |
2-(4-hydroxyphenyl)ethyl (2E)-3-(3-hydroperoxy-4-hydroxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00378 | - |
benzyl 4-coumarate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00395 | - |
2-[3-[2-(3-hydroxyphenyl)ethoxy]phenyl]ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00433 | - |
4-coumaric acid | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00451 | - |
benzyl (2E)-3-(3-hydroperoxy-4-hydroxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00467 | - |
2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00469 | - |
2-(3-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00504 | - |
benzyl 4-coumarate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.0051 | - |
2-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00513 | - |
2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00532 | - |
2-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00536 | - |
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.0054 | - |
2-(3-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00564 | - |
(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00567 | - |
2-(4-hydroxyphenyl)ethyl (2E)-3-(3-hydroperoxy-4-hydroxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00574 | - |
2-(3-hydroxyphenyl)ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00592 | - |
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00605 | - |
4-coumaric acid | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00609 | - |
2-(3-hydroxyphenyl)ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.0067 | - |
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00683 | - |
2-[3-[2-(3-hydroxyphenyl)ethoxy]phenyl]ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00705 | - |
benzyl (2E)-3-(3-hydroperoxy-4-hydroxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00713 | - |
(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00713 | - |
2-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00726 | - |
2-(4-hydroxyphenyl)ethyl (2E)-3-(3-hydroperoxy-4-hydroxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
| 0.00803 | - |
2-[3-[2-(3-hydroxyphenyl)ethoxy]phenyl]ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | pH 8.3, 25°C, recombinant enzyme | Mycobacterium tuberculosis | |
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