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) Ribbon and surface representation of (a) CDK2 (PDB code: 1FIN), (b) CDK7 (PDB code: 1UA2), and (c) CDK9 (PDB code: 3MI9). Color scheme follows the conservation scores. Variable residues (conservation score from 1 to 3), average residues (conservation score from 4 to 6), and conserved residues (conservation score from 7 to 9) are colored in blue, green and red, respectively. Both the ATP-binding pocket and protein structural core are highly conserved as marked in red. The non-catalytic T-Loop pocket (TL pocket) has more sequence and structural variations.