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Article

Virtual design for the thermostability enhancement of ketoreductase CgKR1 based on residue interaction network strategy.

International journal of biological macromolecules - 1 Apr 2026

Yan Ting, Yang Jun-Yi, Luo Ying-Jie, Zheng Gao-Wei, Xu Jian-He, Xu Qin, Chen Qi

Abstract excerpt

The ketoreductase CgKR1-F92C/F94W from Candida glabrata has high catalytic activity and stereoselectivity to efficiently synthesize the key chiral intermediate (S)-N-Boc-3-hydroxypiperidine for the anticancer drug ibrutinib. However the unsatisfying thermostability limits its practical application. In this study, rational modification strategies were constructed based on molecular simulations to improve the...

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PMID: 41932461
DOI: 10.1016/j.ijbiomac.2026.151755

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