Finding reliable cheap sources for producing chemicals and materials is always challenging. During recent decades, photosynthetic organisms such as cyanobacteria, which used CO₂ as a carbon source for making products, have attracted a great deal of attention. Among cyanobacteria, Synechocystis sp. PCC 6803 has been considered as a model strain and has some desirable features that make it suitable for use as an industrial strain. Pyruvate kinase (PK) catalyzes the transformation of phosphoenolpyruvate (PEP) to pyruvate in the last step of glycolysis that is an essential enzyme to produce adenosine triphosphate (ATP) in all organisms. Therefore, it plays a critical role in regulating cell metabolism. However, active and allosteric sites of PK and allosteric mechanisms governing PK activity are poorly understood in many bacteria. This study was aimed to provide more insight into PKs of Synechocystis sp. PCC 6803, using in silico methods. The results indicated that predicted structures of PKs from Synechocystis sp. PCC 6803 are reliable and can be considered for further studies. Molecular docking studies suggested that for predicted structures of sll0587 and sll1275, respectively, there are three and two possible active or allosteric sites. Furthermore, molecular interaction analysis of modeled structures proposes that sll0587 is strongly inhibited by ATP and when ATP concentration is low, this isoenzyme is active.

寻找可靠的廉价来源来生产化学品和材料始终具有挑战性。近几十年来，以CO ₂作为碳源制造产品的光合生物如蓝细菌引起了广泛关注。在蓝藻中， 集胞藻属 sp。PCC 6803 已被视为模型菌株，并具有一些理想的特性，使其适合用作工业菌株。丙酮酸激酶 (PK) 在糖酵解的最后一步催化磷酸烯醇丙酮酸 (PEP) 向丙酮酸的转化，而丙酮酸是所有生物体中产生三磷酸腺苷 (ATP) 的必需酶。因此，它在调节细胞代谢中起着至关重要的作用。然而，许多细菌对 PK 的活性和变构位点以及控制 PK 活性的变构机制知之甚少。本研究旨在提供更多关于 集胞藻 的 PK 的信息。PCC 6803，使用计算机方法。结果表明，来自 集胞藻 的 PK 的预测结构sp。PCC 6803 是可靠的，可以考虑进一步研究。分子对接研究表明，对于 sll0587 和 sll1275 的预测结构，分别存在三个和两个可能的活性或变构位点。此外，模型结构的分子相互作用分析表明，sll0587 受到 ATP 的强烈抑制，当 ATP 浓度低时，该同工酶是活跃的。