Table 5 FMO total interaction energy (TIE) between compound 9 and TNKS2 ARC4, for 18 binding poses proposed by GOLD.

From: Fragment-based screening identifies molecules targeting the substrate-binding ankyrin repeat domains of tankyrase

rank

binding pose

TIE

1

BM4_C

−75.552

2

BM3_C

−70.805

3

BM3_A

−67.648

4

BM4_B

−67.226

5

BM3_B

−67.056

6

BM4_D

−65.18

7

BM5_A

−61.946

8

BM5_B

−59.479

9

BM2_B

−58.031

10

BM4_A

−57.303

11

BM8

−55.717

12

BM6_A

−54.681

13

BM6_B

−52.393

14

BM2_A

−51.127

15

BM1_A

−47.69

16

BM1_B

−42.869

17

BM1_C

−38.941

18

BM7

−35.303

  1. Binding poses cluster into eight binding modes. The three top-ranking binding poses for the three highest-scoring binding modes (BM4, 3, 5, shown in Fig. 7 and Supplementary Fig. 7) are indicated in bold.
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