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. Author manuscript; available in PMC: 2021 Mar 23.
Published in final edited form as: J Chem Inf Model. 2020 Feb 11;60(3):1494–1508. doi: 10.1021/acs.jcim.9b00652

Table 3.

Detected Communities and their features for AlphaSpace mapping of CDK2 shown in Fig 5. Binding partners detected from other CDK2 or related CDK proteins are listed in the “Binding Partners” column.

Community Index Binding Partners Color alpha-space (Å3) BScore (kcal/mol) Volume (Å3) % Occupied
1 ATP Green 1470 −28.6 878 30
2 Substrate (P,P+1,P+4) Yellow 1155 −18.7 757 21
3 None Pink 889 −15.3 622 -
4 Cyclin A, Cyclin E Teal 886 −19.8 732 14
5 p27 Inhibitory Protein Orange 659 −13.6 547 -
6 Substrate (P-2,P-3) Blue 647 −15.5 509 14
7 Fragment binding Site Purple 457 −10.3 414 30
8 None Lt Blue 406 −9.6 258 -
9 Cyclin A, Cyclin E Peri 350 −5.4 219 54
10 None Peach 335 −6.7 247 -
11 None Tan 286 −5.5 185 -
12 None Plum 283 −7.3 351 -
13 CKS2 Regulatory Protein Lt Green 260 −6.9 242 37
14 Cyclin A, Cyclin E Olive 173 −5.7 212 64
15 None Red 131 −3.4 120 -
16 None Lt Pink 111 −2.0 77 -