Table 12 The pharmacophores descriptions of PharmGist.
No. | Protein | PDB | Score | Features | Spatial Features | R | H | D | A | N | P | Chemicals | Fig |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | BRCA1 | 4IFI | 39.2 | 7 | 7 | 4 | 0 | 0 | 2 | 0 | 1 | 3 | 9-1 |
2 | CDK2 | 3QQK | 33.1 | 5 | 5 | 4 | 0 | 0 | 1 | 0 | 0 | 3 | 9-2 |
3 | CEBPB | 2E42 | 40.4 | 12 | 12 | 3 | 5 | 0 | 4 | 0 | 0 | 3 | 9-3 |
4 | CREBBP | 4A9K | 29.9 | 5 | 5 | 1 | 0 | 2 | 2 | 0 | 0 | 9 | 9-4 |
5 | CTNNB1 | 3TX7 | 23.7 | 3 | 3 | 2 | 0 | 0 | 1 | 0 | 0 | 7 | 9-5 |
6 | CUL1 | 4F52 | 37.5 | 7 | 7 | 4 | 1 | 0 | 2 | 0 | 0 | 3 | 9-6 |
7 | CUL3 | 4EOZ | 25.7 | 5 | 5 | 2 | 0 | 0 | 3 | 0 | 0 | 3 | 9-7 |
8 | EP300 | 4BHW | 3.0 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 2 | 9-8 |
9 | ESR1 | 1UOM | 33.1 | 5 | 5 | 4 | 0 | 0 | 1 | 0 | 0 | 3 | 9-9 |
10 | HDAC1 | 4BKX | 26.5 | 4 | 4 | 3 | 0 | 0 | 0 | 0 | 1 | 4 | 9-10 |
11 | HDAC2 | 4LY1 | 6.0 | 3 | 3 | 1 | 0 | 0 | 2 | 0 | 0 | 2 | 9-11 |
12 | HDAC4 | 2VQM | 34.0 | 7 | 5 | 0 | 0 | 2 | 5 | 0 | 0 | 3 | 9-12 |
13 | IRAK4 | 2NRU | 44.5 | 13 | 11 | 2 | 1 | 3 | 6 | 0 | 1 | 3 | 9-13 |
14 | ISG15 | 3SDL | 42.7 | 16 | 14 | 3 | 7 | 2 | 3 | 0 | 1 | 3 | 9-14 |
15 | KIAA0101 | Â | 26.5 | 4 | 4 | 2 | 0 | 1 | 1 | 0 | 0 | 3 | 9-15 |
16 | MDM2 | 4MDN | 36.0 | 5 | 5 | 3 | 0 | 0 | 2 | 0 | 0 | 6 | 9-16 |
17 | MYC | 1NKP | Â | Â | Â | Â | Â | Â | Â | Â | Â | Â | 9-17 |
18 | PCNA | 3WGW | 36.0 | 14 | 14 | 3 | 9 | 0 | 2 | 0 | 0 | 3 | 9-18 |
19 | PRKDC | 3KGV | 36.7 | 7 | 7 | 3 | 0 | 3 | 1 | 0 | 0 | 3 | 9-19 |
20 | PSMA3 | Â | 14.7 | 3 | 3 | 1 | 0 | 0 | 2 | 0 | 0 | 3 | 9-20 |
21 | RB1 | 3POM | 36.4 | 4 | 4 | 3 | 0 | 0 | 1 | 0 | 0 | 9 | 9-21 |
22 | SRC | 2SRC | 35.7 | 6 | 6 | 3 | 0 | 0 | 3 | 0 | 0 | 4 | 9-22 |
23 | TERF1 | 3BQO | 36.5 | 7 | 7 | 3 | 1 | 0 | 3 | 0 | 0 | 4 | 9-23 |
24 | TP53 | 1TSR | 33.8 | 6 | 6 | 4 | 1 | 1 | 0 | 0 | 0 | 3 | 9-24 |
25 | TRAF2 | 1D0A | 30.9 | 3 | 3 | 2 | 0 | 0 | 1 | 0 | 0 | 16 | 9-25 |
26 | UBC | 4FJV | 41.6 | 10 | 9 | 3 | 1 | 1 | 5 | 0 | 0 | 3 | 9-26 |
27 | XRCC6 | 1JEQ | 141.1 | 22 | 22 | 0 | 0 | 10 | 12 | 0 | 0 | 3 | 9-27 |
28 | YWHAZ | 4HKC | 34.9 | 3 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 12 | 9-28 |