Table IV.

Docking results of all 95 single mutants of the TAALS

Rank	Sequence	Binding free energy (kcal/mol)
1	TAALD	−8.04
2	TAALE	−6.35
3	LAALS	−5.85
3	TAACS	−5.85
5	FAALS	−5.83
6	TAAVS	−5.59
7	TAALA	−5.58
8	DAALS	−5.52
9	TGALS	−5.51
10	TAHLS	−5.50
11	TAALG	−5.44
12	IAALS	−5.38
13	TAAHS	−5.37
13	TAALV	−5.37
15	TAALF	−5.31
16	AAALS	−5.29
17	TAALM	−5.27
18	TAASS	−5.24
19	TAALL	−5.22
19	TAANS	−5.22
21	TAAIS	−5.17
22	TAALW	−5.15
23	VAALS	−5.13
24	TAFLS	−5.11
25	MAALS	−5.09
16	TAALS	−5.30

Top 25 point mutants of peptide TAALS ranked by their lowest binding free energies to cdk2 is listed. Out of the 95 possible point mutants of TAALS examined, 15 of them resulted in better (lower) binding free energy than that of −5.30kcal/mol for TAALS (shown in bold), and the top 5 peptides, i.e., TAALD, TAALS, LAALS, TAACS, and FAALS, were selected for further experimental verification.