Computational study of non-catalytic T-loop pocket on CDK proteins for drug development<xref rid="cpb_26_12_128702_fn1" ref-type="fn">*</xref> <fn id="cpb_26_12_128702_fn1"> <label>*</label> <p>Project supported by the National Natural Science Foundation of China (Grant No. 11704140), the Natural Science Foundation of Hubei Province, China (Grant No. 2017CFB116), the Thousand Talents Plan (Grant No. 31103201603), and the Self-determined Research Funds of CCNU from the Colleges’ Basic Research and Operation of MOE 20205170045 to YZ.</p> </fn>

Computational study of non-catalytic T-loop pocket on CDK proteins for drug development* *

Project supported by the National Natural Science Foundation of China (Grant No. 11704140), the Natural Science Foundation of Hubei Province, China (Grant No. 2017CFB116), the Thousand Talents Plan (Grant No. 31103201603), and the Self-determined Research Funds of CCNU from the Colleges’ Basic Research and Operation of MOE 20205170045 to YZ.

Wang Huiwen¹, Wang Kaili¹, Guan Zeyu¹, Jian Yiren^{2, 4}, Jia Ya¹, Kashanchi Fatah³, Zeng Chen^{1, 2, †}, Zhao Yunjie^{1, ‡}

(color online) Correlation strength of CDK/Cyclin interface with and without 5mer peptides located at the TL pocket of CDK2/Cyclin E (a) and Pfmark/Cyclin H (b). The correlation was computed by the dynamical network analysis of MD simulations. The most decreased interface correlations were produced by DAALT and YAALQ on CDK2/Cyclin but FAALA and RAALW on Pfmrk/Cyclin showing specificity to some degree. The computational results for CDK2/Cyclin E are consistent with previous experiments (refer to the main text).